(4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone

C31H29N5O2 — CID 44578423

IUPAC(4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone
SMILESCOc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C31H29N5O2/c1-22-10-12-23(13-11-22)30-33-28(21-36(30)26-8-5-9-27(19-26)38-2)31(37)35-16-14-34(15-17-35)29-18-24-6-3-4-7-25(24)20-32-29/h3-13,18-21H,14-17H2,1-2H3
InChIKeyCCFUQIBZCDKHQD-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.37
Rot. Bonds5

About (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone

(4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone (PubChem CID 44578423) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name(4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone
PubChem CID44578423
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name(4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone
SMILESCOc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C31H29N5O2/c1-22-10-12-23(13-11-22)30-33-28(21-36(30)26-8-5-9-27(19-26)38-2)31(37)35-16-14-34(15-17-35)29-18-24-6-3-4-7-25(24)20-32-29/h3-13,18-21H,14-17H2,1-2H3
InChIKeyCCFUQIBZCDKHQD-UHFFFAOYSA-N
XLogP5.37
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
The IUPAC name of (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone (CID 44578423) is (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone.
What is the SMILES notation for (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
The canonical SMILES for (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone is COc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
The InChIKey is CCFUQIBZCDKHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-22-10-12-23(13-11-22)30-33-28(21-36(30)26-8-5-9-27(19-26)38-2)31(37)35-16-14-34(15-17-35)29-18-24-6-3-4-7-25(24)20-32-29/h3-13,18-21H,14-17H2,1-2H3.
What are the key properties of (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
(4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone has a molecular weight of 503.61 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isoquinolin-3-ylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone is sourced from PubChem (CID 44578423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).