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

C29H23N5O — CID 4631604

IUPAC1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESN#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2
InChIKeyKXPIURLUHSBSHE-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.71
Rot. Bonds5

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 4631604) has the molecular formula C29H23N5O and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID4631604
Molecular FormulaC29H23N5O
Molecular Weight457.54 g/mol
Exact Mass457.19
IUPAC Name1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESN#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2
InChIKeyKXPIURLUHSBSHE-UHFFFAOYSA-N
XLogP4.71
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 4631604) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is KXPIURLUHSBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2.
What are the key properties of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 457.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 4631604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).