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

C32H30N6O — CID 10369223

IUPAC1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIInChI=1S/C32H30N6O/c1-36(20-24-12-10-23(17-33)11-13-24)31(16-27-19-35-22-37(27)2)32(39)38-15-14-26(18-34)30(21-38)29-9-5-7-25-6-3-4-8-28(25)29/h3-13,19,22,31H,14-16,20-21H2,1-2H3/t31-/m1/s1
InChIKeyJHFMJRWJSSLDJT-WJOKGBTCSA-N
MW514.63 g/mol
LogP4.70
Rot. Bonds7

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

1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 10369223) has the molecular formula C32H30N6O and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID10369223
Molecular FormulaC32H30N6O
Molecular Weight514.63 g/mol
Exact Mass514.25
IUPAC Name1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIInChI=1S/C32H30N6O/c1-36(20-24-12-10-23(17-33)11-13-24)31(16-27-19-35-22-37(27)2)32(39)38-15-14-26(18-34)30(21-38)29-9-5-7-25-6-3-4-8-28(25)29/h3-13,19,22,31H,14-16,20-21H2,1-2H3/t31-/m1/s1
InChIKeyJHFMJRWJSSLDJT-WJOKGBTCSA-N
XLogP4.70
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ipamorelin
CID 9831659
4-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-YL-benzonitrile
CID 447390
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
1-(2-{[(4-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647732
4-{5-[(S)-2-Butyl-4-(2,3-dimethyl-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9868632
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
1-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277534
1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-YL)-propionyl]-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 5288261
1-(2-{benzyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647733

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 10369223) is 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1.
What is the InChIKey of 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is JHFMJRWJSSLDJT-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H30N6O/c1-36(20-24-12-10-23(17-33)11-13-24)31(16-27-19-35-22-37(27)2)32(39)38-15-14-26(18-34)30(21-38)29-9-5-7-25-6-3-4-8-28(25)29/h3-13,19,22,31H,14-16,20-21H2,1-2H3/t31-/m1/s1.
What are the key properties of 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 514.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(4-cyanophenyl)methyl-methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 10369223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).