(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H24N4O2 — CID 89471798

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)ccn1
InChIInChI=1S/C22H24N4O2/c1-28-20-12-16(8-9-24-20)15-4-2-14(3-5-15)10-19(13-23)26-22(27)21-17-6-7-18(11-17)25-21/h2-5,8-9,12,17-19,21,25H,6-7,10-11H2,1H3,(H,26,27)/t17-,18+,19-,21-/m0/s1
InChIKeyYATRVDXSAAOLAY-JTJHWIPRSA-N
MW376.46 g/mol
LogP2.45
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471798) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471798
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)ccn1
InChIInChI=1S/C22H24N4O2/c1-28-20-12-16(8-9-24-20)15-4-2-14(3-5-15)10-19(13-23)26-22(27)21-17-6-7-18(11-17)25-21/h2-5,8-9,12,17-19,21,25H,6-7,10-11H2,1H3,(H,26,27)/t17-,18+,19-,21-/m0/s1
InChIKeyYATRVDXSAAOLAY-JTJHWIPRSA-N
XLogP2.45
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

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CID 56949757
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280932
2-[4-(6-Methoxypyridin-3-yl)cyclohexyl]amino-2-[1-(trans-3,4,5-trifluorocinnamoyl)-piperidin-4-yl]-acetamide
CID 57344315
4-(aminomethyl)-N-[1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-1-cyclohexanecarboxamide
CID 5713
4-(aminomethyl)-N-[(2R)-1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide
CID 70685354
4-[(3R,4R)-1-[2-(4-aminocyclohexyl)acetyl]-4-(6-methoxy-3-pyridinyl)pyrrolidin-3-yl]benzonitrile
CID 137635741
N-[1-[(1-cyanocyclopropyl)amino]-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]-4-phenylbenzamide
CID 145967952
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471803
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472055
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CID 90654172

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471798) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)ccn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YATRVDXSAAOLAY-JTJHWIPRSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-20-12-16(8-9-24-20)15-4-2-14(3-5-15)10-19(13-23)26-22(27)21-17-6-7-18(11-17)25-21/h2-5,8-9,12,17-19,21,25H,6-7,10-11H2,1H3,(H,26,27)/t17-,18+,19-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methoxy-4-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).