1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid

C17H20N4O4 — CID 155146104

IUPAC1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid
SMILESCn1ncc2c1CCC(NC(=O)OCc1ccccc1)CN2C(=O)O
InChIInChI=1S/C17H20N4O4/c1-20-14-8-7-13(10-21(17(23)24)15(14)9-18-20)19-16(22)25-11-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,19,22)(H,23,24)
InChIKeyXFJJHQSOBCVSJE-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.15
Rot. Bonds3

About 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid

1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid (PubChem CID 155146104) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid
PubChem CID155146104
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid
SMILESCn1ncc2c1CCC(NC(=O)OCc1ccccc1)CN2C(=O)O
InChIInChI=1S/C17H20N4O4/c1-20-14-8-7-13(10-21(17(23)24)15(14)9-18-20)19-16(22)25-11-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,19,22)(H,23,24)
InChIKeyXFJJHQSOBCVSJE-UHFFFAOYSA-N
XLogP2.15
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,3-b]azepine-4-carboxylic acid
CID 155145775
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(3S)-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)pyrrolidin-3-yl]carbamate
CID 99957560
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
(2R,5S)-2-(hydrazinecarbonyl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 155234319

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid?
The IUPAC name of 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid (CID 155146104) is 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid.
What is the SMILES notation for 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid?
The canonical SMILES for 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid is Cn1ncc2c1CCC(NC(=O)OCc1ccccc1)CN2C(=O)O.
What is the InChIKey of 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid?
The InChIKey is XFJJHQSOBCVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20-14-8-7-13(10-21(17(23)24)15(14)9-18-20)19-16(22)25-11-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid?
1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxylic acid is sourced from PubChem (CID 155146104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).