13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide

About 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide

13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide (PubChem CID 143427402) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide.

Molecular Properties

Compound Name	13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide
PubChem CID	143427402
Molecular Formula	C32H39N3O5
Molecular Weight	545.68 g/mol
Exact Mass	545.29
IUPAC Name	13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide
SMILES	COc1ccc2c(c1)C=C(C(=O)N(C)CC(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(O)OC)cc21
InChI	InChI=1S/C32H39N3O5/c1-33(2)28(36)19-34(3)31(37)23-15-22-16-24(39-4)12-14-25(22)30-29(20-9-7-6-8-10-20)26-13-11-21(32(38)40-5)17-27(26)35(30)18-23/h11-17,20,32,38H,6-10,18-19H2,1-5H3
InChIKey	XPQFMRFHNUYXRF-UHFFFAOYSA-N
XLogP	4.95
TPSA	84.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

The IUPAC name of 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide (CID 143427402) is 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide is COc1ccc2c(c1)C=C(C(=O)N(C)CC(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(O)OC)cc21.

What is the InChIKey of 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

The InChIKey is XPQFMRFHNUYXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-33(2)28(36)19-34(3)31(37)23-15-22-16-24(39-4)12-14-25(22)30-29(20-9-7-6-8-10-20)26-13-11-21(32(38)40-5)17-27(26)35(30)18-23/h11-17,20,32,38H,6-10,18-19H2,1-5H3.

What are the key properties of 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide?

13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[2-(dimethylamino)-2-oxoethyl]-10-[hydroxy(methoxy)methyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide is sourced from PubChem (CID 143427402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).