N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide

C18H22N4O — CID 18337371

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(-c3ccncc3)[nH]2)C2CCN1CC2
InChIInChI=1S/C18H22N4O/c1-12-17(14-6-10-22(12)11-7-14)21-18(23)16-3-2-15(20-16)13-4-8-19-9-5-13/h2-5,8-9,12,14,17,20H,6-7,10-11H2,1H3,(H,21,23)/t12-,17-/m0/s1
InChIKeyUYOBCNMHMBIZSA-SJCJKPOMSA-N
MW310.40 g/mol
LogP2.29
Rot. Bonds3

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide (PubChem CID 18337371) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide
PubChem CID18337371
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(-c3ccncc3)[nH]2)C2CCN1CC2
InChIInChI=1S/C18H22N4O/c1-12-17(14-6-10-22(12)11-7-14)21-18(23)16-3-2-15(20-16)13-4-8-19-9-5-13/h2-5,8-9,12,14,17,20H,6-7,10-11H2,1H3,(H,21,23)/t12-,17-/m0/s1
InChIKeyUYOBCNMHMBIZSA-SJCJKPOMSA-N
XLogP2.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide (CID 18337371) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide is C[C@H]1[C@H](NC(=O)c2ccc(-c3ccncc3)[nH]2)C2CCN1CC2.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide?
The InChIKey is UYOBCNMHMBIZSA-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-17(14-6-10-22(12)11-7-14)21-18(23)16-3-2-15(20-16)13-4-8-19-9-5-13/h2-5,8-9,12,14,17,20H,6-7,10-11H2,1H3,(H,21,23)/t12-,17-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18337371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).