N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide

C23H24N4O — CID 71453797

IUPACN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1
InChIInChI=1S/C23H24N4O/c28-23(20-13-18-5-1-2-6-19(18)15-25-20)26-22-17-7-10-27(11-8-17)21(22)12-16-4-3-9-24-14-16/h1-6,9,13-15,17,21-22H,7-8,10-12H2,(H,26,28)/t21-,22+/m0/s1
InChIKeyHTBCXNBZJPZOBH-FCHUYYIVSA-N
MW372.47 g/mol
LogP3.07
Rot. Bonds4

About N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide

N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide (PubChem CID 71453797) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide
PubChem CID71453797
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1
InChIInChI=1S/C23H24N4O/c28-23(20-13-18-5-1-2-6-19(18)15-25-20)26-22-17-7-10-27(11-8-17)21(22)12-16-4-3-9-24-14-16/h1-6,9,13-15,17,21-22H,7-8,10-12H2,(H,26,28)/t21-,22+/m0/s1
InChIKeyHTBCXNBZJPZOBH-FCHUYYIVSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide (CID 71453797) is N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide is O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1.
What is the InChIKey of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide?
The InChIKey is HTBCXNBZJPZOBH-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H24N4O/c28-23(20-13-18-5-1-2-6-19(18)15-25-20)26-22-17-7-10-27(11-8-17)21(22)12-16-4-3-9-24-14-16/h1-6,9,13-15,17,21-22H,7-8,10-12H2,(H,26,28)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide?
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 71453797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).