(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H24N4O2 — CID 89472055

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C22H24N4O2/c1-28-20-4-2-3-19(26-20)15-7-5-14(6-8-15)11-18(13-23)25-22(27)21-16-9-10-17(12-16)24-21/h2-8,16-18,21,24H,9-12H2,1H3,(H,25,27)/t16-,17+,18-,21-/m0/s1
InChIKeyZWDYSDQSGFRIDL-NYUBLWNDSA-N
MW376.46 g/mol
LogP2.45
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472055) 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-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472055
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C22H24N4O2/c1-28-20-4-2-3-19(26-20)15-7-5-14(6-8-15)11-18(13-23)25-22(27)21-16-9-10-17(12-16)24-21/h2-8,16-18,21,24H,9-12H2,1H3,(H,25,27)/t16-,17+,18-,21-/m0/s1
InChIKeyZWDYSDQSGFRIDL-NYUBLWNDSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (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) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-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-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)n1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ZWDYSDQSGFRIDL-NYUBLWNDSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-20-4-2-3-19(26-20)15-7-5-14(6-8-15)11-18(13-23)25-22(27)21-16-9-10-17(12-16)24-21/h2-8,16-18,21,24H,9-12H2,1H3,(H,25,27)/t16-,17+,18-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-2-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-(6-methoxy-2-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).