3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide

C34H36N4O4 — CID 25020620

IUPAC3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(Cc3ccccc3)cc(C(=O)N3CCN(CCO)CC3)c2c1
InChIInChI=1S/C34H36N4O4/c1-23-7-8-26(32(40)35-27-10-11-27)20-29(23)25-9-12-28-30(19-25)31(34(42)37-15-13-36(14-16-37)17-18-39)22-38(33(28)41)21-24-5-3-2-4-6-24/h2-9,12,19-20,22,27,39H,10-11,13-18,21H2,1H3,(H,35,40)
InChIKeyRVADQSYXHFXPQG-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.67
Rot. Bonds8

About 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide

3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 25020620) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID25020620
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(Cc3ccccc3)cc(C(=O)N3CCN(CCO)CC3)c2c1
InChIInChI=1S/C34H36N4O4/c1-23-7-8-26(32(40)35-27-10-11-27)20-29(23)25-9-12-28-30(19-25)31(34(42)37-15-13-36(14-16-37)17-18-39)22-38(33(28)41)21-24-5-3-2-4-6-24/h2-9,12,19-20,22,27,39H,10-11,13-18,21H2,1H3,(H,35,40)
InChIKeyRVADQSYXHFXPQG-UHFFFAOYSA-N
XLogP3.67
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide with MolForge

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Related Compounds

3-(3-benzyl-4-oxoquinazolin-7-yl)-N-cyclopropyl-4-methylbenzamide
CID 11177317
2-benzyl-1,3-dioxo-N-(1-propylpiperidin-4-yl)isoindole-5-carboxamide
CID 9292976
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
CID 25020456
N-[1-(2-hydroxyethyl)piperidin-4-yl]-5-(4-methoxy-3-methylphenyl)naphthalene-2-carboxamide
CID 175640483
N-cyclopropyl-3-[2-(cyclopropylmethyl)-3-[4-(dimethylamino)piperidine-1-carbonyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 67401860
N-cyclopropyl-4-methyl-3-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]benzamide
CID 69315179
N-cyclopropyl-2-[4-[3-(2-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 17404093
N-cyclopropyl-2-[4-[2-(3,4-dimethylbenzoyl)benzoyl]piperazin-1-yl]acetamide
CID 36936549
1-benzyl-N-cyclopropyl-5-(2-methylbutanoyl)-6-oxopyridine-3-carboxamide
CID 156853231
N-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinolin-6-yl]benzamide
CID 58829076
3-[4-(acetamidomethyl)phenyl]-N-cyclopropyl-4-methylbenzamide;azane
CID 142826121

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide (CID 25020620) is 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(Cc3ccccc3)cc(C(=O)N3CCN(CCO)CC3)c2c1.
What is the InChIKey of 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is RVADQSYXHFXPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-23-7-8-26(32(40)35-27-10-11-27)20-29(23)25-9-12-28-30(19-25)31(34(42)37-15-13-36(14-16-37)17-18-39)22-38(33(28)41)21-24-5-3-2-4-6-24/h2-9,12,19-20,22,27,39H,10-11,13-18,21H2,1H3,(H,35,40).
What are the key properties of 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide?
3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 564.69 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 25020620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).