2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid

C22H22N4O4 — CID 68863443

IUPAC2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
SMILESO=C(O)CN1N=C(c2ccccn2)c2ccccc2N(CC(=O)C2CCCC2)C1=O
InChIInChI=1S/C22H22N4O4/c27-19(15-7-1-2-8-15)13-25-18-11-4-3-9-16(18)21(17-10-5-6-12-23-17)24-26(22(25)30)14-20(28)29/h3-6,9-12,15H,1-2,7-8,13-14H2,(H,28,29)
InChIKeyNPIUWBJJBPCYRI-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.92
Rot. Bonds6

About 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid

2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid (PubChem CID 68863443) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
PubChem CID68863443
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
SMILESO=C(O)CN1N=C(c2ccccn2)c2ccccc2N(CC(=O)C2CCCC2)C1=O
InChIInChI=1S/C22H22N4O4/c27-19(15-7-1-2-8-15)13-25-18-11-4-3-9-16(18)21(17-10-5-6-12-23-17)24-26(22(25)30)14-20(28)29/h3-6,9-12,15H,1-2,7-8,13-14H2,(H,28,29)
InChIKeyNPIUWBJJBPCYRI-UHFFFAOYSA-N
XLogP2.92
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid
CID 11689998
N-[3-(methylamino)phenyl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetamide
CID 11699148
1-cyclohexyl-3-(2-pyridin-2-ylphenyl)propan-1-one
CID 72723755
tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate
CID 68835750
2-(2-pyridin-2-ylpyrrolidin-1-yl)acetic acid
CID 131863720
2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 175873138
N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
CID 54102917
1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
CID 126587340
[2,2-dimethyl-3-oxo-4-(2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)butyl] acetate
CID 126587294
5-cycloheptyl-1-(2-cyclopentyl-2-oxoethyl)-1,3,5-benzotriazepine-2,4-dione
CID 69445707
1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-5-phenylimidazolidine-2,4-dione
CID 55733318
[(3R)-1-(4-acetyloxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]azanium
CID 140890803

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid (CID 68863443) is 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid is O=C(O)CN1N=C(c2ccccn2)c2ccccc2N(CC(=O)C2CCCC2)C1=O.
What is the InChIKey of 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
The InChIKey is NPIUWBJJBPCYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19(15-7-1-2-8-15)13-25-18-11-4-3-9-16(18)21(17-10-5-6-12-23-17)24-26(22(25)30)14-20(28)29/h3-6,9-12,15H,1-2,7-8,13-14H2,(H,28,29).
What are the key properties of 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid?
2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid has a molecular weight of 406.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetic acid is sourced from PubChem (CID 68863443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).