2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane

C47H74N10O4S2 — CID 159817873

IUPAC2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane
SMILESC1CCOC1.CCN.CCNC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.COC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21
InChIInChI=1S/C21H31N5OS.C20H28N4O2S.C4H8O.C2H7N/c1-4-22-17(27)11-13-5-10-16-18(13)19-20(23-12-24-21(19)28-16)25-14-6-8-15(9-7-14)26(2)3;1-24(2)14-7-5-13(6-8-14)23-19-18-17-12(10-16(25)26-3)4-9-15(17)27-20(18)22-11-21-19;1-2-4-5-3-1;1-2-3/h12-15H,4-11H2,1-3H3,(H,22,27)(H,23,24,25);11-14H,4-10H2,1-3H3,(H,21,22,23);1-4H2;2-3H2,1H3
InChIKeyNLVULMUSCLUJKQ-UHFFFAOYSA-N
MW907.31 g/mol
LogP7.86
Rot. Bonds11

About 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane

2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane (PubChem CID 159817873) has the molecular formula C47H74N10O4S2 and a molecular weight of 907.31 g/mol. Its IUPAC name is 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane.

Molecular Properties

Compound Name2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane
PubChem CID159817873
Molecular FormulaC47H74N10O4S2
Molecular Weight907.31 g/mol
Exact Mass906.53
IUPAC Name2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane
SMILESC1CCOC1.CCN.CCNC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.COC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21
InChIInChI=1S/C21H31N5OS.C20H28N4O2S.C4H8O.C2H7N/c1-4-22-17(27)11-13-5-10-16-18(13)19-20(23-12-24-21(19)28-16)25-14-6-8-15(9-7-14)26(2)3;1-24(2)14-7-5-13(6-8-14)23-19-18-17-12(10-16(25)26-3)4-9-15(17)27-20(18)22-11-21-19;1-2-4-5-3-1;1-2-3/h12-15H,4-11H2,1-3H3,(H,22,27)(H,23,24,25);11-14H,4-10H2,1-3H3,(H,21,22,23);1-4H2;2-3H2,1H3
InChIKeyNLVULMUSCLUJKQ-UHFFFAOYSA-N
XLogP7.86
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.31
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane?
The IUPAC name of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane (CID 159817873) is 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane.
What is the SMILES notation for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane?
The canonical SMILES for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane is C1CCOC1.CCN.CCNC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.COC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.
What is the InChIKey of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane?
The InChIKey is NLVULMUSCLUJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.C20H28N4O2S.C4H8O.C2H7N/c1-4-22-17(27)11-13-5-10-16-18(13)19-20(23-12-24-21(19)28-16)25-14-6-8-15(9-7-14)26(2)3;1-24(2)14-7-5-13(6-8-14)23-19-18-17-12(10-16(25)26-3)4-9-15(17)27-20(18)22-11-21-19;1-2-4-5-3-1;1-2-3/h12-15H,4-11H2,1-3H3,(H,22,27)(H,23,24,25);11-14H,4-10H2,1-3H3,(H,21,22,23);1-4H2;2-3H2,1H3.
What are the key properties of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane?
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane has a molecular weight of 907.31 g/mol, XLogP of 7.86, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-ethylacetamide;ethanamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;oxolane is sourced from PubChem (CID 159817873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).