13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C31H36N2O4 — CID 58676982

IUPAC13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1
InChIInChI=1S/C31H36N2O4/c1-19-16-32(17-20(2)37-19)30(34)24-14-22-10-6-7-11-25(22)29-28(21-8-4-3-5-9-21)26-13-12-23(31(35)36)15-27(26)33(29)18-24/h6-7,10-13,15,19-21,24H,3-5,8-9,14,16-18H2,1-2H3,(H,35,36)/t19-,20+,24?
InChIKeyRRPCKZCRLVWHFH-VXMMSVGHSA-N
MW500.64 g/mol
LogP5.86
Rot. Bonds3

About 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 58676982) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID58676982
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1
InChIInChI=1S/C31H36N2O4/c1-19-16-32(17-20(2)37-19)30(34)24-14-22-10-6-7-11-25(22)29-28(21-8-4-3-5-9-21)26-13-12-23(31(35)36)15-27(26)33(29)18-24/h6-7,10-13,15,19-21,24H,3-5,8-9,14,16-18H2,1-2H3,(H,35,36)/t19-,20+,24?
InChIKeyRRPCKZCRLVWHFH-VXMMSVGHSA-N
XLogP5.86
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 58676982) is 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is C[C@@H]1CN(C(=O)C2Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1.
What is the InChIKey of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is RRPCKZCRLVWHFH-VXMMSVGHSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-19-16-32(17-20(2)37-19)30(34)24-14-22-10-6-7-11-25(22)29-28(21-8-4-3-5-9-21)26-13-12-23(31(35)36)15-27(26)33(29)18-24/h6-7,10-13,15,19-21,24H,3-5,8-9,14,16-18H2,1-2H3,(H,35,36)/t19-,20+,24?.
What are the key properties of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 500.64 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 58676982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).