[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C18H23N7O — CID 97203424

IUPAC[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C18H23N7O/c1-22-8-4-6-15(22)18(26)25-9-3-5-14(11-25)17-21-20-16(23(17)2)12-24-10-7-19-13-24/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyPQRDXBQTNGGCJU-AWEZNQCLSA-N
MW353.43 g/mol
LogP1.42
Rot. Bonds4

About [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97203424) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97203424
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C18H23N7O/c1-22-8-4-6-15(22)18(26)25-9-3-5-14(11-25)17-21-20-16(23(17)2)12-24-10-7-19-13-24/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyPQRDXBQTNGGCJU-AWEZNQCLSA-N
XLogP1.42
TPSA73.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97206856
[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201929
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201930
2-[cyclopentyl(methyl)amino]-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 97198565
4,4,4-trifluoro-1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 97208014
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 97210835

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 97203424) is [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1.
What is the InChIKey of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is PQRDXBQTNGGCJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N7O/c1-22-8-4-6-15(22)18(26)25-9-3-5-14(11-25)17-21-20-16(23(17)2)12-24-10-7-19-13-24/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 353.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97203424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).