2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine

C121H174N20O12S6 — CID 157445755

IUPAC2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine
SMILESCCNC(=O)C[C@@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCNC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCOCCC1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CCO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CCO)CC4)CC1.COCCC1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21
InChIInChI=1S/2C21H30N4O2S.C21H31N3O2S.C20H29N3O2S.2C19H27N3O2S/c2*1-4-22-17(26)11-13-5-10-16-18(13)19-20(23-12-24-21(19)28-16)27-15-8-6-14(7-9-15)25(2)3;1-4-25-12-11-14-5-10-17-18(14)19-20(22-13-23-21(19)27-17)26-16-8-6-15(7-9-16)24(2)3;1-23(2)14-5-7-15(8-6-14)25-19-18-17-13(10-11-24-3)4-9-16(17)26-20(18)22-12-21-19;2*1-22(2)13-4-6-14(7-5-13)24-18-17-16-12(9-10-23)3-8-15(16)25-19(17)21-11-20-18/h2*12-15H,4-11H2,1-3H3,(H,22,26);13-16H,4-12H2,1-3H3;12-15H,4-11H2,1-3H3;2*11-14,23H,3-10H2,1-2H3/t2*13-,14?,15?;;;2*12-,13?,14?/m10..10/s1
InChIKeyBSEWHRKQFDDHCU-PYBGOFOESA-N
MW2293.25 g/mol
LogP22.12
Rot. Bonds35

About 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine

2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine (PubChem CID 157445755) has the molecular formula C121H174N20O12S6 and a molecular weight of 2293.25 g/mol. Its IUPAC name is 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine
PubChem CID157445755
Molecular FormulaC121H174N20O12S6
Molecular Weight2293.25 g/mol
Exact Mass2291.19
IUPAC Name2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine
SMILESCCNC(=O)C[C@@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCNC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCOCCC1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CCO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CCO)CC4)CC1.COCCC1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21
InChIInChI=1S/2C21H30N4O2S.C21H31N3O2S.C20H29N3O2S.2C19H27N3O2S/c2*1-4-22-17(26)11-13-5-10-16-18(13)19-20(23-12-24-21(19)28-16)27-15-8-6-14(7-9-15)25(2)3;1-4-25-12-11-14-5-10-17-18(14)19-20(22-13-23-21(19)27-17)26-16-8-6-15(7-9-16)24(2)3;1-23(2)14-5-7-15(8-6-14)25-19-18-17-13(10-11-24-3)4-9-16(17)26-20(18)22-12-21-19;2*1-22(2)13-4-6-14(7-5-13)24-18-17-16-12(9-10-23)3-8-15(16)25-19(17)21-11-20-18/h2*12-15H,4-11H2,1-3H3,(H,22,26);13-16H,4-12H2,1-3H3;12-15H,4-11H2,1-3H3;2*11-14,23H,3-10H2,1-2H3/t2*13-,14?,15?;;;2*12-,13?,14?/m10..10/s1
InChIKeyBSEWHRKQFDDHCU-PYBGOFOESA-N
XLogP22.12
TPSA346.62 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002293.25
LogP ≤ 522.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine (CID 157445755) is 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine is CCNC(=O)C[C@@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCNC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCOCCC1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CCO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CCO)CC4)CC1.COCCC1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.
What is the InChIKey of 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is BSEWHRKQFDDHCU-PYBGOFOESA-N. The full InChI is InChI=1S/2C21H30N4O2S.C21H31N3O2S.C20H29N3O2S.2C19H27N3O2S/c2*1-4-22-17(26)11-13-5-10-16-18(13)19-20(23-12-24-21(19)28-16)27-15-8-6-14(7-9-15)25(2)3;1-4-25-12-11-14-5-10-17-18(14)19-20(22-13-23-21(19)27-17)26-16-8-6-15(7-9-16)24(2)3;1-23(2)14-5-7-15(8-6-14)25-19-18-17-13(10-11-24-3)4-9-16(17)26-20(18)22-12-21-19;2*1-22(2)13-4-6-14(7-5-13)24-18-17-16-12(9-10-23)3-8-15(16)25-19(17)21-11-20-18/h2*12-15H,4-11H2,1-3H3,(H,22,26);13-16H,4-12H2,1-3H3;12-15H,4-11H2,1-3H3;2*11-14,23H,3-10H2,1-2H3/t2*13-,14?,15?;;;2*12-,13?,14?/m10..10/s1.
What are the key properties of 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine?
2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 2293.25 g/mol, XLogP of 22.12, 35 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;4-[[3-(2-ethoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine;4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 157445755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).