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

C41H51N5O6S — CID 46892916

IUPAC13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-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)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H51N5O6S/c1-24(2)46-23-42-37(41(48)44-20-26(5)52-27(6)21-44)38(46)31-17-30-18-32(51-7)14-16-33(30)39-36(28-11-9-8-10-12-28)34-15-13-29(19-35(34)45(39)22-31)40(47)43-53(49,50)25(3)4/h13-19,23-28H,8-12,20-22H2,1-7H3,(H,43,47)/t26-,27+
InChIKeyYSUFUIHUWIFTID-MKPDMIMOSA-N
MW741.96 g/mol
LogP7.41
Rot. Bonds8

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

13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46892916) has the molecular formula C41H51N5O6S and a molecular weight of 741.96 g/mol. Its IUPAC name is 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46892916
Molecular FormulaC41H51N5O6S
Molecular Weight741.96 g/mol
Exact Mass741.36
IUPAC Name13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-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)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H51N5O6S/c1-24(2)46-23-42-37(41(48)44-20-26(5)52-27(6)21-44)38(46)31-17-30-18-32(51-7)14-16-33(30)39-36(28-11-9-8-10-12-28)34-15-13-29(19-35(34)45(39)22-31)40(47)43-53(49,50)25(3)4/h13-19,23-28H,8-12,20-22H2,1-7H3,(H,43,47)/t26-,27+
InChIKeyYSUFUIHUWIFTID-MKPDMIMOSA-N
XLogP7.41
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.96
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46892916) is 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-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-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-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)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is YSUFUIHUWIFTID-MKPDMIMOSA-N. The full InChI is InChI=1S/C41H51N5O6S/c1-24(2)46-23-42-37(41(48)44-20-26(5)52-27(6)21-44)38(46)31-17-30-18-32(51-7)14-16-33(30)39-36(28-11-9-8-10-12-28)34-15-13-29(19-35(34)45(39)22-31)40(47)43-53(49,50)25(3)4/h13-19,23-28H,8-12,20-22H2,1-7H3,(H,43,47)/t26-,27+.
What are the key properties of 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 741.96 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-propan-2-ylimidazol-4-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46892916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).