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

C30H29N5O — CID 23647733

IUPAC1-[2-[benzyl-[(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)Cc1ccccc1
InChIInChI=1S/C30H29N5O/c1-33-22-32-17-26(33)19-34(18-23-8-3-2-4-9-23)21-30(36)35-15-14-25(16-31)29(20-35)28-13-7-11-24-10-5-6-12-27(24)28/h2-13,17,22H,14-15,18-21H2,1H3
InChIKeyHULVWMBWKCJTKV-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.79
Rot. Bonds7

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

1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 23647733) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID23647733
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name1-[2-[benzyl-[(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)Cc1ccccc1
InChIInChI=1S/C30H29N5O/c1-33-22-32-17-26(33)19-34(18-23-8-3-2-4-9-23)21-30(36)35-15-14-25(16-31)29(20-35)28-13-7-11-24-10-5-6-12-27(24)28/h2-13,17,22H,14-15,18-21H2,1H3
InChIKeyHULVWMBWKCJTKV-UHFFFAOYSA-N
XLogP4.79
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 23647733) is 1-[2-[benzyl-[(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-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-[2-[benzyl-[(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)Cc1ccccc1.
What is the InChIKey of 1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is HULVWMBWKCJTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-33-22-32-17-26(33)19-34(18-23-8-3-2-4-9-23)21-30(36)35-15-14-25(16-31)29(20-35)28-13-7-11-24-10-5-6-12-27(24)28/h2-13,17,22H,14-15,18-21H2,1H3.
What are the key properties of 1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 475.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl-[(3-methylimidazol-4-yl)methyl]amino]acetyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 23647733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).