(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide

C20H22N4O2 — CID 146118167

IUPAC(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
SMILESO=C1[C@H]2C[C@H](CCN2C(=O)Nc2cccnc2)CN1Cc1ccccc1
InChIInChI=1S/C20H22N4O2/c25-19-18-11-16(14-23(19)13-15-5-2-1-3-6-15)8-10-24(18)20(26)22-17-7-4-9-21-12-17/h1-7,9,12,16,18H,8,10-11,13-14H2,(H,22,26)/t16-,18+/m0/s1
InChIKeyNAKDGMINKVIIQM-FUHWJXTLSA-N
MW350.42 g/mol
LogP2.74
Rot. Bonds3

About (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide

(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide (PubChem CID 146118167) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
PubChem CID146118167
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
SMILESO=C1[C@H]2C[C@H](CCN2C(=O)Nc2cccnc2)CN1Cc1ccccc1
InChIInChI=1S/C20H22N4O2/c25-19-18-11-16(14-23(19)13-15-5-2-1-3-6-15)8-10-24(18)20(26)22-17-7-4-9-21-12-17/h1-7,9,12,16,18H,8,10-11,13-14H2,(H,22,26)/t16-,18+/m0/s1
InChIKeyNAKDGMINKVIIQM-FUHWJXTLSA-N
XLogP2.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-7-[2-(dimethylamino)-2-oxoethyl]-8-oxo-N-phenyl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118252
(3S)-3-(3-phenylpropoxy)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 96560292
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 155881522
(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 162666113
(3R,5S)-1-benzyl-6-fluoro-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
CID 134133339
1-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 124623266
(2S)-1-N-phenyl-2-N-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 95347813
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
(2R)-2-(1,2-oxazol-3-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 166296927
(3R,5S)-1-benzyl-8-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134147643
(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134157075
4-methoxy-1-(pyridin-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61189078

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
The IUPAC name of (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide (CID 146118167) is (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide.
What is the SMILES notation for (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
The canonical SMILES for (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide is O=C1[C@H]2C[C@H](CCN2C(=O)Nc2cccnc2)CN1Cc1ccccc1.
What is the InChIKey of (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
The InChIKey is NAKDGMINKVIIQM-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-18-11-16(14-23(19)13-15-5-2-1-3-6-15)8-10-24(18)20(26)22-17-7-4-9-21-12-17/h1-7,9,12,16,18H,8,10-11,13-14H2,(H,22,26)/t16-,18+/m0/s1.
What are the key properties of (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide?
(1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-benzyl-8-oxo-N-pyridin-3-yl-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide is sourced from PubChem (CID 146118167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).