13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide

C37H51N5O7S2 — CID 71052301

About 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 71052301) has the molecular formula C37H51N5O7S2 and a molecular weight of 741.98 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 71052301
• Molecular Formula: C37H51N5O7S2
• Molecular Weight: 741.98 g/mol
• Exact Mass: 741.32
• IUPAC Name: 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)C(C)C(C)(S(=O)(=O)N1CC[C@@H](N(C)C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21
• InChI: InChI=1S/C37H51N5O7S2/c1-25-32-22-29(48-5)12-14-30(32)35-34(26-9-7-6-8-10-26)31-13-11-27(36(43)38-51(46,47)40-17-19-49-20-18-40)21-33(31)42(35)24-37(25,2)50(44,45)41-16-15-28(23-41)39(3)4/h11-14,21-22,25-26,28H,6-10,15-20,23-24H2,1-5H3,(H,38,43)/t25?,28-,37?/m1/s1
• InChIKey: SMIAHFPFNUDDGW-ZTHPSQGUSA-N
• XLogP: 4.51
• TPSA: 130.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide (CID 71052301) is 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C(C)C(C)(S(=O)(=O)N1CC[C@@H](N(C)C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21.

What is the InChIKey of 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is SMIAHFPFNUDDGW-ZTHPSQGUSA-N. The full InChI is InChI=1S/C37H51N5O7S2/c1-25-32-22-29(48-5)12-14-30(32)35-34(26-9-7-6-8-10-26)31-13-11-27(36(43)38-51(46,47)40-17-19-49-20-18-40)21-33(31)42(35)24-37(25,2)50(44,45)41-16-15-28(23-41)39(3)4/h11-14,21-22,25-26,28H,6-10,15-20,23-24H2,1-5H3,(H,38,43)/t25?,28-,37?/m1/s1.

What are the key properties of 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 741.98 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3-methoxy-5,6-dimethyl-N-morpholin-4-ylsulfonyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 71052301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).