1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile

C31H28N6O — CID 23647732

IUPAC1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccc(C#N)cc1
InChIInChI=1S/C31H28N6O/c1-35-22-34-17-27(35)19-36(18-24-11-9-23(15-32)10-12-24)21-31(38)37-14-13-26(16-33)30(20-37)29-8-4-6-25-5-2-3-7-28(25)29/h2-12,17,22H,13-14,18-21H2,1H3
InChIKeyHPWFMVCDEHCXQQ-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.66
Rot. Bonds7

About 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile

1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 23647732) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID23647732
Molecular FormulaC31H28N6O
Molecular Weight500.61 g/mol
Exact Mass500.23
IUPAC Name1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccc(C#N)cc1
InChIInChI=1S/C31H28N6O/c1-35-22-34-17-27(35)19-36(18-24-11-9-23(15-32)10-12-24)21-31(38)37-14-13-26(16-33)30(20-37)29-8-4-6-25-5-2-3-7-28(25)29/h2-12,17,22H,13-14,18-21H2,1H3
InChIKeyHPWFMVCDEHCXQQ-UHFFFAOYSA-N
XLogP4.66
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-YL-benzonitrile
CID 447390
1-[(2R)-2-{[(4-cyanophenyl)methyl](methyl)amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10369223
1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)-4-(naphthalen-1-yl)-1H-pyrrole-3-carbonitrile
CID 23646776
1-{2-[3-(4-Cyano-benzyl)-3H-imidazol-4-YL]-acetyl}-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 4631604
1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
2-[2-Fluoro-5-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)phenyl]benzonitrile
CID 9841060
4-{5-[(S)-2-Butyl-4-(2,3-dimethyl-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9868632
5-Fluoro-2-[2-fluoro-5-(7-methyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)phenyl]benzonitrile
CID 10406330
2-[5-(7-Ethyl-8-oxoimidazo[1,2-a]pyrazin-3-yl)-2-fluorophenyl]-5-fluorobenzonitrile
CID 11501697
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466836
3-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466895
1-{[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-amino}-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277454

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 23647732) is 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is Cn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is HPWFMVCDEHCXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O/c1-35-22-34-17-27(35)19-36(18-24-11-9-23(15-32)10-12-24)21-31(38)37-14-13-26(16-33)30(20-37)29-8-4-6-25-5-2-3-7-28(25)29/h2-12,17,22H,13-14,18-21H2,1H3.
What are the key properties of 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 500.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyanophenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 23647732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).