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

C39H46N6O6S — CID 59133836

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

13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 59133836) has the molecular formula C39H46N6O6S and a molecular weight of 726.90 g/mol. Its IUPAC name is 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 59133836
• Molecular Formula: C39H46N6O6S
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.32
• IUPAC Name: 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CCn1ncc(C(=O)N2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCCC4)cc3n2C1
• InChI: InChI=1S/C39H46N6O6S/c1-3-45-36(33(24-40-45)39(47)42-17-19-51-20-18-42)29-21-28-22-30(50-2)12-14-31(28)37-35(26-9-5-4-6-10-26)32-13-11-27(23-34(32)44(37)25-29)38(46)41-52(48,49)43-15-7-8-16-43/h11-14,21-24,26H,3-10,15-20,25H2,1-2H3,(H,41,46)
• InChIKey: BEDDCWGQGOSYRN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 128.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 59133836) is 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

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

The canonical SMILES for 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CCn1ncc(C(=O)N2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCCC4)cc3n2C1.

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

The InChIKey is BEDDCWGQGOSYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O6S/c1-3-45-36(33(24-40-45)39(47)42-17-19-51-20-18-42)29-21-28-22-30(50-2)12-14-31(28)37-35(26-9-5-4-6-10-26)32-13-11-27(23-34(32)44(37)25-29)38(46)41-52(48,49)43-15-7-8-16-43/h11-14,21-24,26H,3-10,15-20,25H2,1-2H3,(H,41,46).

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

13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 726.90 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 59133836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).