1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

C29H30N4O2 — CID 89089944

IUPAC1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESC#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(-c4nc5c([nH]4)CN(C(C)=O)CC5)c3)CC2)cc1
InChIInChI=1S/C29H30N4O2/c1-4-21-6-9-22(10-7-21)23-11-14-32(15-12-23)29(35)24-8-5-19(2)25(17-24)28-30-26-13-16-33(20(3)34)18-27(26)31-28/h1,5-10,17,23H,11-16,18H2,2-3H3,(H,30,31)
InChIKeyRYLVFTJMOMELDM-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.29
Rot. Bonds3

About 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 89089944) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
PubChem CID89089944
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESC#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(-c4nc5c([nH]4)CN(C(C)=O)CC5)c3)CC2)cc1
InChIInChI=1S/C29H30N4O2/c1-4-21-6-9-22(10-7-21)23-11-14-32(15-12-23)29(35)24-8-5-19(2)25(17-24)28-30-26-13-16-33(20(3)34)18-27(26)31-28/h1,5-10,17,23H,11-16,18H2,2-3H3,(H,30,31)
InChIKeyRYLVFTJMOMELDM-UHFFFAOYSA-N
XLogP4.29
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 121277579
tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 157234896
tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 158088366
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile
CID 176574155
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 159263575
1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane
CID 143698878
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 176753163
4-[1-[3-(1H-imidazo[4,5-b]pyridin-2-ylamino)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 70872451

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (CID 89089944) is 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is C#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(-c4nc5c([nH]4)CN(C(C)=O)CC5)c3)CC2)cc1.
What is the InChIKey of 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is RYLVFTJMOMELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-4-21-6-9-22(10-7-21)23-11-14-32(15-12-23)29(35)24-8-5-19(2)25(17-24)28-30-26-13-16-33(20(3)34)18-27(26)31-28/h1,5-10,17,23H,11-16,18H2,2-3H3,(H,30,31).
What are the key properties of 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 466.59 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 89089944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).