13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

About 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143770701) has the molecular formula C39H45N5O4S and a molecular weight of 679.89 g/mol. Its IUPAC name is 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name	13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID	143770701
Molecular Formula	C39H45N5O4S
Molecular Weight	679.89 g/mol
Exact Mass	679.32
IUPAC Name	13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILES	COc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSC3CCCC3)cc21
InChI	InChI=1S/C39H45N5O4S/c1-42-36(33(23-40-42)39(46)43-16-18-48-19-17-43)28-20-27-21-29(47-2)13-15-31(27)37-35(25-8-4-3-5-9-25)32-14-12-26(22-34(32)44(37)24-28)38(45)41-49-30-10-6-7-11-30/h12-15,20-23,25,30H,3-11,16-19,24H2,1-2H3,(H,41,45)
InChIKey	UAIWIXJZKJVAIP-UHFFFAOYSA-N
XLogP	7.45
TPSA	90.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143770701) is 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSC3CCCC3)cc21.

What is the InChIKey of 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is UAIWIXJZKJVAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O4S/c1-42-36(33(23-40-42)39(46)43-16-18-48-19-17-43)28-20-27-21-29(47-2)13-15-31(27)37-35(25-8-4-3-5-9-25)32-14-12-26(22-34(32)44(37)24-28)38(45)41-49-30-10-6-7-11-30/h12-15,20-23,25,30H,3-11,16-19,24H2,1-2H3,(H,41,45).

What are the key properties of 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 679.89 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143770701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).