[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C23H30N4O — CID 126431094

IUPAC[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1nc(N)ccc1-c1cccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C23H30N4O/c1-17-21(10-11-22(24)25-17)18-7-6-8-19(15-18)23(28)27-14-3-2-9-20(27)16-26-12-4-5-13-26/h6-8,10-11,15,20H,2-5,9,12-14,16H2,1H3,(H2,24,25)/t20-/m0/s1
InChIKeyHHZWDRUFQAUMJG-FQEVSTJZSA-N
MW378.52 g/mol
LogP3.73
Rot. Bonds4

About [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 126431094) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID126431094
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1nc(N)ccc1-c1cccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C23H30N4O/c1-17-21(10-11-22(24)25-17)18-7-6-8-19(15-18)23(28)27-14-3-2-9-20(27)16-26-12-4-5-13-26/h6-8,10-11,15,20H,2-5,9,12-14,16H2,1H3,(H2,24,25)/t20-/m0/s1
InChIKeyHHZWDRUFQAUMJG-FQEVSTJZSA-N
XLogP3.73
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
[3-(1-ethylpyrazol-4-yl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 126425029
[2-(aminomethyl)piperidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 119467477
[2-(6-amino-2-methyl-3-pyridinyl)piperidin-1-yl]-phenylmethanone
CID 102542837
[3-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 58885739
[4-(6-methyl-3-pyridinyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 121495554
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119633701
1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 46957873
[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 23607107
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828
[4-(4-fluoro-2-hydroxyphenyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 121499628

Frequently Asked Questions

What is the IUPAC name of [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 126431094) is [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is Cc1nc(N)ccc1-c1cccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c1.
What is the InChIKey of [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is HHZWDRUFQAUMJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O/c1-17-21(10-11-22(24)25-17)18-7-6-8-19(15-18)23(28)27-14-3-2-9-20(27)16-26-12-4-5-13-26/h6-8,10-11,15,20H,2-5,9,12-14,16H2,1H3,(H2,24,25)/t20-/m0/s1.
What are the key properties of [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 126431094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).