(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C21H26N4O — CID 72877398

IUPAC(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCN(C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2)c1ccccc1
InChIInChI=1S/C21H26N4O/c1-23(19-8-3-2-4-9-19)21(26)25-14-17-10-11-20(25)16-24(13-17)15-18-7-5-6-12-22-18/h2-9,12,17,20H,10-11,13-16H2,1H3/t17-,20+/m0/s1
InChIKeyUBDAECNBIRLQEN-FXAWDEMLSA-N
MW350.47 g/mol
LogP3.23
Rot. Bonds3

About (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 72877398) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID72877398
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCN(C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2)c1ccccc1
InChIInChI=1S/C21H26N4O/c1-23(19-8-3-2-4-9-19)21(26)25-14-17-10-11-20(25)16-24(13-17)15-18-7-5-6-12-22-18/h2-9,12,17,20H,10-11,13-16H2,1H3/t17-,20+/m0/s1
InChIKeyUBDAECNBIRLQEN-FXAWDEMLSA-N
XLogP3.23
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-difluorophenyl)-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72931454
1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
CID 72930522
(5-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386
3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70784653
1-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 70768795
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72841840
6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 164639122
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 72842508
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 70758419
(3aR,6aS)-N,N-dimethyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97376937
(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-ethyl-4-pyridinyl)methanone
CID 156604011
3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
CID 72895868

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 72877398) is (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CN(C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2)c1ccccc1.
What is the InChIKey of (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is UBDAECNBIRLQEN-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H26N4O/c1-23(19-8-3-2-4-9-19)21(26)25-14-17-10-11-20(25)16-24(13-17)15-18-7-5-6-12-22-18/h2-9,12,17,20H,10-11,13-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 72877398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).