(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C20H23N3O2 — CID 155900958

IUPAC(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(CN2C[C@H]3C[C@H](C(=O)Nc4cccnc4)[C@@H](C2)O3)c1
InChIInChI=1S/C20H23N3O2/c1-14-4-2-5-15(8-14)11-23-12-17-9-18(19(13-23)25-17)20(24)22-16-6-3-7-21-10-16/h2-8,10,17-19H,9,11-13H2,1H3,(H,22,24)/t17-,18+,19-/m1/s1
InChIKeyKWJZHWOHTRFTTL-CEXWTWQISA-N
MW337.42 g/mol
LogP2.62
Rot. Bonds4

About (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155900958) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155900958
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(CN2C[C@H]3C[C@H](C(=O)Nc4cccnc4)[C@@H](C2)O3)c1
InChIInChI=1S/C20H23N3O2/c1-14-4-2-5-15(8-14)11-23-12-17-9-18(19(13-23)25-17)20(24)22-16-6-3-7-21-10-16/h2-8,10,17-19H,9,11-13H2,1H3,(H,22,24)/t17-,18+,19-/m1/s1
InChIKeyKWJZHWOHTRFTTL-CEXWTWQISA-N
XLogP2.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
(1R,5S,6R)-3-ethyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124830701
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141739
(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780019
1-[(3-methylphenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 27234910
N,N-dimethyl-3-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131652663
(3aS,4R,7aS)-6-[(3-methoxyphenyl)methyl]-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875444
(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155510427
(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133144254
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155900958) is (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cccc(CN2C[C@H]3C[C@H](C(=O)Nc4cccnc4)[C@@H](C2)O3)c1.
What is the InChIKey of (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is KWJZHWOHTRFTTL-CEXWTWQISA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-4-2-5-15(8-14)11-23-12-17-9-18(19(13-23)25-17)20(24)22-16-6-3-7-21-10-16/h2-8,10,17-19H,9,11-13H2,1H3,(H,22,24)/t17-,18+,19-/m1/s1.
What are the key properties of (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155900958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).