4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile

C27H29N3O2 — CID 138717631

IUPAC4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCOCC1=CCC(C)=C(c2cccc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)N1
InChIInChI=1S/C27H29N3O2/c1-19-6-11-25(18-32-2)29-26(19)23-4-3-5-24(16-23)27(31)30-14-12-22(13-15-30)21-9-7-20(17-28)8-10-21/h3-5,7-11,16,22,29H,6,12-15,18H2,1-2H3
InChIKeyHARQMDNCDNPEGR-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.83
Rot. Bonds5

About 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 138717631) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID138717631
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCOCC1=CCC(C)=C(c2cccc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)N1
InChIInChI=1S/C27H29N3O2/c1-19-6-11-25(18-32-2)29-26(19)23-4-3-5-24(16-23)27(31)30-14-12-22(13-15-30)21-9-7-20(17-28)8-10-21/h3-5,7-11,16,22,29H,6,12-15,18H2,1-2H3
InChIKeyHARQMDNCDNPEGR-UHFFFAOYSA-N
XLogP4.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70907839
benzyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]carbamate
CID 24988181
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate
CID 68949353
methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
CID 175395318
4-[3-[(2R)-2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl]benzonitrile
CID 126432915
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 25153362
[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 138717821

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile (CID 138717631) is 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile is COCC1=CCC(C)=C(c2cccc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)N1.
What is the InChIKey of 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is HARQMDNCDNPEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-6-11-25(18-32-2)29-26(19)23-4-3-5-24(16-23)27(31)30-14-12-22(13-15-30)21-9-7-20(17-28)8-10-21/h3-5,7-11,16,22,29H,6,12-15,18H2,1-2H3.
What are the key properties of 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 427.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 138717631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).