2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

C27H38N6O2S — CID 123564550

IUPAC2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESCC1CC=CC(=Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CCC4CC(N)=O)CN1C
InChIInChI=1S/C27H38N6O2S/c1-16-6-5-7-18(15-33(16)4)29-27-30-25(35-20-11-9-19(10-12-20)32(2)3)24-23-17(14-22(28)34)8-13-21(23)36-26(24)31-27/h5,7,16-17,19-20H,6,8-15H2,1-4H3,(H2,28,34)
InChIKeyQEDGOGYDYSKJLX-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.20
Rot. Bonds6

About 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (PubChem CID 123564550) has the molecular formula C27H38N6O2S and a molecular weight of 510.71 g/mol. Its IUPAC name is 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.

Molecular Properties

Compound Name2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
PubChem CID123564550
Molecular FormulaC27H38N6O2S
Molecular Weight510.71 g/mol
Exact Mass510.28
IUPAC Name2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESCC1CC=CC(=Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CCC4CC(N)=O)CN1C
InChIInChI=1S/C27H38N6O2S/c1-16-6-5-7-18(15-33(16)4)29-27-30-25(35-20-11-9-19(10-12-20)32(2)3)24-23-17(14-22(28)34)8-13-21(23)36-26(24)31-27/h5,7,16-17,19-20H,6,8-15H2,1-4H3,(H2,28,34)
InChIKeyQEDGOGYDYSKJLX-UHFFFAOYSA-N
XLogP4.20
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The IUPAC name of 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (CID 123564550) is 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.
What is the SMILES notation for 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The canonical SMILES for 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is CC1CC=CC(=Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CCC4CC(N)=O)CN1C.
What is the InChIKey of 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The InChIKey is QEDGOGYDYSKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2S/c1-16-6-5-7-18(15-33(16)4)29-27-30-25(35-20-11-9-19(10-12-20)32(2)3)24-23-17(14-22(28)34)8-13-21(23)36-26(24)31-27/h5,7,16-17,19-20H,6,8-15H2,1-4H3,(H2,28,34).
What are the key properties of 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide has a molecular weight of 510.71 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is sourced from PubChem (CID 123564550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).