(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide

C18H23N5O2 — CID 162690614

IUPAC(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(N2CC[C@H](C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)C2)ccn1
InChIInChI=1S/C18H23N5O2/c1-25-17-9-13(4-6-20-17)22-7-5-12(10-22)18(24)21-15-8-14-2-3-16(15)23(14)11-19/h4,6,9,12,14-16H,2-3,5,7-8,10H2,1H3,(H,21,24)/t12-,14-,15+,16+/m0/s1
InChIKeyDONSFFDYAUORIM-ARLBYUKCSA-N
MW341.42 g/mol
LogP1.12
Rot. Bonds4

About (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide (PubChem CID 162690614) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
PubChem CID162690614
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(N2CC[C@H](C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)C2)ccn1
InChIInChI=1S/C18H23N5O2/c1-25-17-9-13(4-6-20-17)22-7-5-12(10-22)18(24)21-15-8-14-2-3-16(15)23(14)11-19/h4,6,9,12,14-16H,2-3,5,7-8,10H2,1H3,(H,21,24)/t12-,14-,15+,16+/m0/s1
InChIKeyDONSFFDYAUORIM-ARLBYUKCSA-N
XLogP1.12
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide (CID 162690614) is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide is COc1cc(N2CC[C@H](C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)C2)ccn1.
What is the InChIKey of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide?
The InChIKey is DONSFFDYAUORIM-ARLBYUKCSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-25-17-9-13(4-6-20-17)22-7-5-12(10-22)18(24)21-15-8-14-2-3-16(15)23(14)11-19/h4,6,9,12,14-16H,2-3,5,7-8,10H2,1H3,(H,21,24)/t12-,14-,15+,16+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162690614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).