13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C42H53N5O6S — CID 46893696

IUPAC13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c(C(C)C)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H53N5O6S/c1-24(2)38-37(42(49)46-21-26(5)53-27(6)22-46)39(45(7)43-38)31-18-30-19-32(52-8)15-17-33(30)40-36(28-12-10-9-11-13-28)34-16-14-29(20-35(34)47(40)23-31)41(48)44-54(50,51)25(3)4/h14-20,24-28H,9-13,21-23H2,1-8H3,(H,44,48)/t26-,27+
InChIKeyOJTPIPFFVCBCLB-MKPDMIMOSA-N
MW755.98 g/mol
LogP7.49
Rot. Bonds8

About 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46893696) has the molecular formula C42H53N5O6S and a molecular weight of 755.98 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46893696
Molecular FormulaC42H53N5O6S
Molecular Weight755.98 g/mol
Exact Mass755.37
IUPAC Name13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c(C(C)C)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H53N5O6S/c1-24(2)38-37(42(49)46-21-26(5)53-27(6)22-46)39(45(7)43-38)31-18-30-19-32(52-8)15-17-33(30)40-36(28-12-10-9-11-13-28)34-16-14-29(20-35(34)47(40)23-31)41(48)44-54(50,51)25(3)4/h14-20,24-28H,9-13,21-23H2,1-8H3,(H,44,48)/t26-,27+
InChIKeyOJTPIPFFVCBCLB-MKPDMIMOSA-N
XLogP7.49
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46893696) is 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c(C(C)C)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is OJTPIPFFVCBCLB-MKPDMIMOSA-N. The full InChI is InChI=1S/C42H53N5O6S/c1-24(2)38-37(42(49)46-21-26(5)53-27(6)22-46)39(45(7)43-38)31-18-30-19-32(52-8)15-17-33(30)40-36(28-12-10-9-11-13-28)34-16-14-29(20-35(34)47(40)23-31)41(48)44-54(50,51)25(3)4/h14-20,24-28H,9-13,21-23H2,1-8H3,(H,44,48)/t26-,27+.
What are the key properties of 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 755.98 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46893696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).