13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C35H35N3O4 — CID 25189713

IUPAC13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ncccc1C(=O)N1CCCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C35H35N3O4/c1-42-26-12-14-27-24(19-26)18-25(32-29(10-7-15-36-32)34(39)37-16-5-6-17-37)21-38-30-20-23(35(40)41)11-13-28(30)31(33(27)38)22-8-3-2-4-9-22/h7,10-15,18-20,22H,2-6,8-9,16-17,21H2,1H3,(H,40,41)
InChIKeyLOUXDBCIQGZZAW-UHFFFAOYSA-N
MW561.68 g/mol
LogP7.25
Rot. Bonds5

About 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 25189713) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID25189713
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ncccc1C(=O)N1CCCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C35H35N3O4/c1-42-26-12-14-27-24(19-26)18-25(32-29(10-7-15-36-32)34(39)37-16-5-6-17-37)21-38-30-20-23(35(40)41)11-13-28(30)31(33(27)38)22-8-3-2-4-9-22/h7,10-15,18-20,22H,2-6,8-9,16-17,21H2,1H3,(H,40,41)
InChIKeyLOUXDBCIQGZZAW-UHFFFAOYSA-N
XLogP7.25
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 25189713) is 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1ncccc1C(=O)N1CCCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is LOUXDBCIQGZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-42-26-12-14-27-24(19-26)18-25(32-29(10-7-15-36-32)34(39)37-16-5-6-17-37)21-38-30-20-23(35(40)41)11-13-28(30)31(33(27)38)22-8-3-2-4-9-22/h7,10-15,18-20,22H,2-6,8-9,16-17,21H2,1H3,(H,40,41).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 25189713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).