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

C33H33N3O4 — CID 25189712

IUPAC13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ncccc1C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C33H33N3O4/c1-35(2)32(37)27-10-7-15-34-30(27)23-16-22-17-24(40-3)12-14-25(22)31-29(20-8-5-4-6-9-20)26-13-11-21(33(38)39)18-28(26)36(31)19-23/h7,10-18,20H,4-6,8-9,19H2,1-3H3,(H,38,39)
InChIKeyROIIYHYOLORCQX-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.71
Rot. Bonds5

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

13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 25189712) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID25189712
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ncccc1C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C33H33N3O4/c1-35(2)32(37)27-10-7-15-34-30(27)23-16-22-17-24(40-3)12-14-25(22)31-29(20-8-5-4-6-9-20)26-13-11-21(33(38)39)18-28(26)36(31)19-23/h7,10-18,20H,4-6,8-9,19H2,1-3H3,(H,38,39)
InChIKeyROIIYHYOLORCQX-UHFFFAOYSA-N
XLogP6.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 25189712) is 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1ncccc1C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is ROIIYHYOLORCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-35(2)32(37)27-10-7-15-34-30(27)23-16-22-17-24(40-3)12-14-25(22)31-29(20-8-5-4-6-9-20)26-13-11-21(33(38)39)18-28(26)36(31)19-23/h7,10-18,20H,4-6,8-9,19H2,1-3H3,(H,38,39).
What are the key properties of 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 25189712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).