N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide

C22H32N4O4 — CID 15996107

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C22H32N4O4/c1-5-25-9-11-26(12-10-25)8-6-7-23-21(27)18-15-24(2)22(28)17-14-20(30-4)19(29-3)13-16(17)18/h13-15H,5-12H2,1-4H3,(H,23,27)
InChIKeyAOOUPEMRWBFPBT-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.31
Rot. Bonds8

About N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 15996107) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID15996107
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C22H32N4O4/c1-5-25-9-11-26(12-10-25)8-6-7-23-21(27)18-15-24(2)22(28)17-14-20(30-4)19(29-3)13-16(17)18/h13-15H,5-12H2,1-4H3,(H,23,27)
InChIKeyAOOUPEMRWBFPBT-UHFFFAOYSA-N
XLogP1.31
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 3236581
N-[3-(dipropylamino)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422524
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
3-bromo-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzamide
CID 47029235
3-chloro-4-ethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-5-methoxybenzamide
CID 55662367
N-butyl-2-(cyclopropylmethyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566389
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55660270
2,5-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 47029242
2-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 47029114
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
2,6-dimethyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 67965449

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide (CID 15996107) is N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide is CCN1CCN(CCCNC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is AOOUPEMRWBFPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-5-25-9-11-26(12-10-25)8-6-7-23-21(27)18-15-24(2)22(28)17-14-20(30-4)19(29-3)13-16(17)18/h13-15H,5-12H2,1-4H3,(H,23,27).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 15996107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).