N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H22N4O — CID 126808465

IUPACN-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cncc1CNC(=O)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C21H22N4O/c1-24-15-22-11-18(24)12-23-21(26)25-13-17-9-5-6-10-19(17)20(14-25)16-7-3-2-4-8-16/h2-11,15,20H,12-14H2,1H3,(H,23,26)
InChIKeyNOFJANANTKKYMY-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.28
Rot. Bonds3

About N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 126808465) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID126808465
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cncc1CNC(=O)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C21H22N4O/c1-24-15-22-11-18(24)12-23-21(26)25-13-17-9-5-6-10-19(17)20(14-25)16-7-3-2-4-8-16/h2-11,15,20H,12-14H2,1H3,(H,23,26)
InChIKeyNOFJANANTKKYMY-UHFFFAOYSA-N
XLogP3.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 126808465) is N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1cncc1CNC(=O)N1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NOFJANANTKKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24-15-22-11-18(24)12-23-21(26)25-13-17-9-5-6-10-19(17)20(14-25)16-7-3-2-4-8-16/h2-11,15,20H,12-14H2,1H3,(H,23,26).
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 126808465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).