(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide

C16H22N6O2 — CID 165417779

IUPAC(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2[nH]nc3ncccc23)C1
InChIInChI=1S/C16H22N6O2/c1-10(23)22-8-11(4-5-12(17)9-22)16(24)19-7-14-13-3-2-6-18-15(13)21-20-14/h2-3,6,11-12H,4-5,7-9,17H2,1H3,(H,19,24)(H,18,20,21)/t11-,12+/m1/s1
InChIKeyNJLFVDGDRRMBCA-NEPJUHHUSA-N
MW330.39 g/mol
LogP0.16
Rot. Bonds3

About (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide

(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide (PubChem CID 165417779) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
PubChem CID165417779
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2[nH]nc3ncccc23)C1
InChIInChI=1S/C16H22N6O2/c1-10(23)22-8-11(4-5-12(17)9-22)16(24)19-7-14-13-3-2-6-18-15(13)21-20-14/h2-3,6,11-12H,4-5,7-9,17H2,1H3,(H,19,24)(H,18,20,21)/t11-,12+/m1/s1
InChIKeyNJLFVDGDRRMBCA-NEPJUHHUSA-N
XLogP0.16
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide
CID 165418285
N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
CID 138380048
(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
CID 166598822
5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155501749
(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166599061
N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1-pyrrolidin-1-ylcyclohexane-1-carboxamide
CID 138382520
1-cyclopropyl-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 138383819
1-acetyl-N-[(3-methyl-2-pyridinyl)methyl]azetidine-3-carboxamide
CID 73440375
formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155939162
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 167808185
1-(difluoromethyl)-5-methyl-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 138806208
1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
CID 166600126

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide (CID 165417779) is (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2[nH]nc3ncccc23)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide?
The InChIKey is NJLFVDGDRRMBCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10(23)22-8-11(4-5-12(17)9-22)16(24)19-7-14-13-3-2-6-18-15(13)21-20-14/h2-3,6,11-12H,4-5,7-9,17H2,1H3,(H,19,24)(H,18,20,21)/t11-,12+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide is sourced from PubChem (CID 165417779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).