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

C22H24N4O2 — CID 89471803

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C22H24N4O2/c1-28-20-9-7-17(13-24-20)15-4-2-14(3-5-15)10-19(12-23)26-22(27)21-16-6-8-18(11-16)25-21/h2-5,7,9,13,16,18-19,21,25H,6,8,10-11H2,1H3,(H,26,27)/t16-,18+,19-,21-/m0/s1
InChIKeyVOLANGYDMJTHPF-KRQVXIAISA-N
MW376.46 g/mol
LogP2.45
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471803) 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-3-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-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471803
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C22H24N4O2/c1-28-20-9-7-17(13-24-20)15-4-2-14(3-5-15)10-19(12-23)26-22(27)21-16-6-8-18(11-16)25-21/h2-5,7,9,13,16,18-19,21,25H,6,8,10-11H2,1H3,(H,26,27)/t16-,18+,19-,21-/m0/s1
InChIKeyVOLANGYDMJTHPF-KRQVXIAISA-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-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-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-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471803) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-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-3-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-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is VOLANGYDMJTHPF-KRQVXIAISA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-20-9-7-17(13-24-20)15-4-2-14(3-5-15)10-19(12-23)26-22(27)21-16-6-8-18(11-16)25-21/h2-5,7,9,13,16,18-19,21,25H,6,8,10-11H2,1H3,(H,26,27)/t16-,18+,19-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(6-methoxy-3-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-3-pyridinyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).