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

C26H31ClN4O4 — CID 3236581

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC
InChIInChI=1S/C26H31ClN4O4/c1-29-17-22(20-15-23(34-2)24(35-3)16-21(20)26(29)33)25(32)28-8-5-9-30-10-12-31(13-11-30)19-7-4-6-18(27)14-19/h4,6-7,14-17H,5,8-13H2,1-3H3,(H,28,32)
InChIKeyKHBDOWSBWWBBSN-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.15
Rot. Bonds8

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

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 3236581) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID3236581
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC
InChIInChI=1S/C26H31ClN4O4/c1-29-17-22(20-15-23(34-2)24(35-3)16-21(20)26(29)33)25(32)28-8-5-9-30-10-12-31(13-11-30)19-7-4-6-18(27)14-19/h4,6-7,14-17H,5,8-13H2,1-3H3,(H,28,32)
InChIKeyKHBDOWSBWWBBSN-UHFFFAOYSA-N
XLogP3.15
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide (CID 3236581) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide is COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is KHBDOWSBWWBBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-29-17-22(20-15-23(34-2)24(35-3)16-21(20)26(29)33)25(32)28-8-5-9-30-10-12-31(13-11-30)19-7-4-6-18(27)14-19/h4,6-7,14-17H,5,8-13H2,1-3H3,(H,28,32).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 499.01 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).