6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile

C25H29N3O2 — CID 149097432

IUPAC6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1CC(=O)CC(C)C
InChIInChI=1S/C25H29N3O2/c1-17(2)12-23(29)14-22-13-21(6-4-18(22)3)25(30)28-10-8-20(9-11-28)24-7-5-19(15-26)16-27-24/h4-7,13,16-17,20H,8-12,14H2,1-3H3
InChIKeyQTWQYNHWRUNIBA-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.44
Rot. Bonds6

About 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile

6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile (PubChem CID 149097432) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile
PubChem CID149097432
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1CC(=O)CC(C)C
InChIInChI=1S/C25H29N3O2/c1-17(2)12-23(29)14-22-13-21(6-4-18(22)3)25(30)28-10-8-20(9-11-28)24-7-5-19(15-26)16-27-24/h4-7,13,16-17,20H,8-12,14H2,1-3H3
InChIKeyQTWQYNHWRUNIBA-UHFFFAOYSA-N
XLogP4.44
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-(5-cyano-2-pyridinyl)piperidine-1-carbonyl]-2-methylphenyl]-3-cyclopentylurea
CID 70872700
2-[5-[4-(5-cyano-2-pyridinyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 175864278
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 159475026
4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 159982775
N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
CID 126514803
6-(1-methylpiperidin-4-yl)pyridine-3-carbonitrile
CID 115022328
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
CID 176574181
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 158021886

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile (CID 149097432) is 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1CC(=O)CC(C)C.
What is the InChIKey of 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is QTWQYNHWRUNIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17(2)12-23(29)14-22-13-21(6-4-18(22)3)25(30)28-10-8-20(9-11-28)24-7-5-19(15-26)16-27-24/h4-7,13,16-17,20H,8-12,14H2,1-3H3.
What are the key properties of 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile?
6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 149097432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).