N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C30H32N4O3 — CID 22549821

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIInChI=1S/C30H32N4O3/c1-37-25-11-7-10-24(20-25)34-22-28(26-12-5-6-13-27(26)30(34)36)29(35)31-14-15-32-16-18-33(19-17-32)21-23-8-3-2-4-9-23/h2-13,20,22H,14-19,21H2,1H3,(H,31,35)
InChIKeyBOIOERMQILYDED-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.55
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 22549821) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID22549821
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIInChI=1S/C30H32N4O3/c1-37-25-11-7-10-24(20-25)34-22-28(26-12-5-6-13-27(26)30(34)36)29(35)31-14-15-32-16-18-33(19-17-32)21-23-8-3-2-4-9-23/h2-13,20,22H,14-19,21H2,1H3,(H,31,35)
InChIKeyBOIOERMQILYDED-UHFFFAOYSA-N
XLogP3.55
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
N-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 6625975
N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549816
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 126478731
2-(3-methoxyphenyl)-1-oxo-N-pyridin-3-ylisoquinoline-4-carboxamide
CID 6625931
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67492742
1-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10547563

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 22549821) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is COc1cccc(-n2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is BOIOERMQILYDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-37-25-11-7-10-24(20-25)34-22-28(26-12-5-6-13-27(26)30(34)36)29(35)31-14-15-32-16-18-33(19-17-32)21-23-8-3-2-4-9-23/h2-13,20,22H,14-19,21H2,1H3,(H,31,35).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22549821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).