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

C40H49N7O6S — CID 25211138

IUPAC13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCCN(C)CC3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C40H49N7O6S/c1-43-14-7-15-45(17-16-43)40(49)34-25-41-44(2)37(34)30-22-29-23-31(52-3)11-13-32(29)38-36(27-8-5-4-6-9-27)33-12-10-28(24-35(33)47(38)26-30)39(48)42-54(50,51)46-18-20-53-21-19-46/h10-13,22-25,27H,4-9,14-21,26H2,1-3H3,(H,42,48)
InChIKeyPFECUECVXUPDQM-UHFFFAOYSA-N
MW755.94 g/mol
LogP4.74
Rot. Bonds7

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

13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25211138) has the molecular formula C40H49N7O6S and a molecular weight of 755.94 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25211138
Molecular FormulaC40H49N7O6S
Molecular Weight755.94 g/mol
Exact Mass755.35
IUPAC Name13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCCN(C)CC3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C40H49N7O6S/c1-43-14-7-15-45(17-16-43)40(49)34-25-41-44(2)37(34)30-22-29-23-31(52-3)11-13-32(29)38-36(27-8-5-4-6-9-27)33-12-10-28(24-35(33)47(38)26-30)39(48)42-54(50,51)46-18-20-53-21-19-46/h10-13,22-25,27H,4-9,14-21,26H2,1-3H3,(H,42,48)
InChIKeyPFECUECVXUPDQM-UHFFFAOYSA-N
XLogP4.74
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770790
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25210943
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
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133873
13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770701
13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892019
13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-carbonyl)-1,3-oxazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211431
13-cyclohexyl-N-(dimethylsulfamoyl)-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
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19-cyclohexyl-5-methoxy-10-(4-methylpiperazine-1-carbonyl)-N-morpholin-4-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 71146857

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25211138) is 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCCN(C)CC3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is PFECUECVXUPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O6S/c1-43-14-7-15-45(17-16-43)40(49)34-25-41-44(2)37(34)30-22-29-23-31(52-3)11-13-32(29)38-36(27-8-5-4-6-9-27)33-12-10-28(24-35(33)47(38)26-30)39(48)42-54(50,51)46-18-20-53-21-19-46/h10-13,22-25,27H,4-9,14-21,26H2,1-3H3,(H,42,48).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 755.94 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25211138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).