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

C39H47N5O6S — CID 46892917

IUPAC13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C39H47N5O6S/c1-24(2)44-23-40-35(39(46)42-15-17-50-18-16-42)36(44)29-19-28-20-30(49-5)12-14-31(28)37-34(26-9-7-6-8-10-26)32-13-11-27(21-33(32)43(37)22-29)38(45)41-51(47,48)25(3)4/h11-14,19-21,23-26H,6-10,15-18,22H2,1-5H3,(H,41,45)
InChIKeyFKRVJZFPXFQQSM-UHFFFAOYSA-N
MW713.90 g/mol
LogP6.64
Rot. Bonds8

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

13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46892917) has the molecular formula C39H47N5O6S and a molecular weight of 713.90 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46892917
Molecular FormulaC39H47N5O6S
Molecular Weight713.90 g/mol
Exact Mass713.32
IUPAC Name13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C39H47N5O6S/c1-24(2)44-23-40-35(39(46)42-15-17-50-18-16-42)36(44)29-19-28-20-30(49-5)12-14-31(28)37-34(26-9-7-6-8-10-26)32-13-11-27(21-33(32)43(37)22-29)38(45)41-51(47,48)25(3)4/h11-14,19-21,23-26H,6-10,15-18,22H2,1-5H3,(H,41,45)
InChIKeyFKRVJZFPXFQQSM-UHFFFAOYSA-N
XLogP6.64
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46892917) is 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is FKRVJZFPXFQQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O6S/c1-24(2)44-23-40-35(39(46)42-15-17-50-18-16-42)36(44)29-19-28-20-30(49-5)12-14-31(28)37-34(26-9-7-6-8-10-26)32-13-11-27(21-33(32)43(37)22-29)38(45)41-51(47,48)25(3)4/h11-14,19-21,23-26H,6-10,15-18,22H2,1-5H3,(H,41,45).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 713.90 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[5-(morpholine-4-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46892917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).