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

C21H26N4O2 — CID 72841840

IUPAC(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCOc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)c1
InChIInChI=1S/C21H26N4O2/c1-27-20-7-4-6-17(11-20)23-21(26)25-13-16-8-9-19(25)15-24(12-16)14-18-5-2-3-10-22-18/h2-7,10-11,16,19H,8-9,12-15H2,1H3,(H,23,26)/t16-,19+/m0/s1
InChIKeyWPSYNONLKGPYFQ-QFBILLFUSA-N
MW366.46 g/mol
LogP3.22
Rot. Bonds4

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

(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 72841840) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID72841840
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCOc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)c1
InChIInChI=1S/C21H26N4O2/c1-27-20-7-4-6-17(11-20)23-21(26)25-13-16-8-9-19(25)15-24(12-16)14-18-5-2-3-10-22-18/h2-7,10-11,16,19H,8-9,12-15H2,1H3,(H,23,26)/t16-,19+/m0/s1
InChIKeyWPSYNONLKGPYFQ-QFBILLFUSA-N
XLogP3.22
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70784653
(5-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386
N-(3-methoxyphenyl)-3-oxo-2-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 162887102
(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72877398
(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
N-(3-methoxyphenyl)-3-pyridin-2-yloxyazetidine-1-carboxamide
CID 122247293
(1S,5S)-6-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 118770858
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)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl]-(pyridin-2-ylmethyl)azanium
CID 7043455
(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72913773
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 72841840) is (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is COc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)c1.
What is the InChIKey of (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is WPSYNONLKGPYFQ-QFBILLFUSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-20-7-4-6-17(11-20)23-21(26)25-13-16-8-9-19(25)15-24(12-16)14-18-5-2-3-10-22-18/h2-7,10-11,16,19H,8-9,12-15H2,1H3,(H,23,26)/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 72841840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).