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

C19H22N4O — CID 71459153

IUPACN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1
InChIInChI=1S/C19H22N4O/c24-19(16-5-1-2-9-21-16)22-18-15-6-10-23(11-7-15)17(18)12-14-4-3-8-20-13-14/h1-5,8-9,13,15,17-18H,6-7,10-12H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyZWCVNJVVVNDHTO-ZWKOTPCHSA-N
MW322.41 g/mol
LogP1.91
Rot. Bonds4

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

N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide (PubChem CID 71459153) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide
PubChem CID71459153
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1
InChIInChI=1S/C19H22N4O/c24-19(16-5-1-2-9-21-16)22-18-15-6-10-23(11-7-15)17(18)12-14-4-3-8-20-13-14/h1-5,8-9,13,15,17-18H,6-7,10-12H2,(H,22,24)/t17-,18+/m0/s1
InChIKeyZWCVNJVVVNDHTO-ZWKOTPCHSA-N
XLogP1.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.91
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]pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide (CID 71459153) is N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide is O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1.
What is the InChIKey of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide?
The InChIKey is ZWCVNJVVVNDHTO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22N4O/c24-19(16-5-1-2-9-21-16)22-18-15-6-10-23(11-7-15)17(18)12-14-4-3-8-20-13-14/h1-5,8-9,13,15,17-18H,6-7,10-12H2,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide?
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]pyridine-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 1.91, 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]pyridine-2-carboxamide is sourced from PubChem (CID 71459153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).