1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid

C31H35N3O6 — CID 23152783

IUPAC1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid
SMILESO=C(O)CN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)(C(=O)O)CC1
InChIInChI=1S/C31H35N3O6/c35-26(36)19-33-14-12-31(13-15-33,30(38)39)32-29(37)21-10-11-22-24(18-21)34-16-17-40-25-9-5-4-8-23(25)28(34)27(22)20-6-2-1-3-7-20/h4-5,8-11,18,20H,1-3,6-7,12-17,19H2,(H,32,37)(H,35,36)(H,38,39)
InChIKeyCNUUEXKUBICNRO-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.48
Rot. Bonds6

About 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid

1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid (PubChem CID 23152783) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid
PubChem CID23152783
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid
SMILESO=C(O)CN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)(C(=O)O)CC1
InChIInChI=1S/C31H35N3O6/c35-26(36)19-33-14-12-31(13-15-33,30(38)39)32-29(37)21-10-11-22-24(18-21)34-16-17-40-25-9-5-4-8-23(25)28(34)27(22)20-6-2-1-3-7-20/h4-5,8-11,18,20H,1-3,6-7,12-17,19H2,(H,32,37)(H,35,36)(H,38,39)
InChIKeyCNUUEXKUBICNRO-UHFFFAOYSA-N
XLogP4.48
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583
13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152463
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
2-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazole-5-carboxylic acid
CID 23152497
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
N-(1H-benzimidazol-2-ylmethyl)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152929
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid (CID 23152783) is 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid is O=C(O)CN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)(C(=O)O)CC1.
What is the InChIKey of 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid?
The InChIKey is CNUUEXKUBICNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c35-26(36)19-33-14-12-31(13-15-33,30(38)39)32-29(37)21-10-11-22-24(18-21)34-16-17-40-25-9-5-4-8-23(25)28(34)27(22)20-6-2-1-3-7-20/h4-5,8-11,18,20H,1-3,6-7,12-17,19H2,(H,32,37)(H,35,36)(H,38,39).
What are the key properties of 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid?
1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid has a molecular weight of 545.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 23152783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).