2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile

C32H38N6O — CID 157120742

IUPAC2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile
SMILESCC[C@@H]1CN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)nc2C)CCN1c1ccccn1
InChIInChI=1S/C32H38N6O/c1-4-28-22-37(17-18-38(28)31-11-7-8-14-34-31)32(39)29-20-27(23(2)35-24(29)3)19-25-12-15-36(16-13-25)30-10-6-5-9-26(30)21-33/h5-11,14,20,25,28H,4,12-13,15-19,22H2,1-3H3/t28-/m1/s1
InChIKeyIUXFTIXCFWKDJY-MUUNZHRXSA-N
MW522.70 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile

2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 157120742) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile
PubChem CID157120742
Molecular FormulaC32H38N6O
Molecular Weight522.70 g/mol
Exact Mass522.31
IUPAC Name2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile
SMILESCC[C@@H]1CN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)nc2C)CCN1c1ccccn1
InChIInChI=1S/C32H38N6O/c1-4-28-22-37(17-18-38(28)31-11-7-8-14-34-31)32(39)29-20-27(23(2)35-24(29)3)19-25-12-15-36(16-13-25)30-10-6-5-9-26(30)21-33/h5-11,14,20,25,28H,4,12-13,15-19,22H2,1-3H3/t28-/m1/s1
InChIKeyIUXFTIXCFWKDJY-MUUNZHRXSA-N
XLogP5.17
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-bromopyridine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3S)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;(2S)-2-methyl-1-pyridin-2-ylpiperazine
CID 159239693
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 140869962
[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
CID 161031497
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile (CID 157120742) is 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile is CC[C@@H]1CN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)nc2C)CCN1c1ccccn1.
What is the InChIKey of 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile?
The InChIKey is IUXFTIXCFWKDJY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H38N6O/c1-4-28-22-37(17-18-38(28)31-11-7-8-14-34-31)32(39)29-20-27(23(2)35-24(29)3)19-25-12-15-36(16-13-25)30-10-6-5-9-26(30)21-33/h5-11,14,20,25,28H,4,12-13,15-19,22H2,1-3H3/t28-/m1/s1.
What are the key properties of 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile?
2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 522.70 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 157120742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).