N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C24H29N3O3 — CID 22549748

IUPACN-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O3/c1-4-26(5-2)15-9-14-25-23(28)22-17-27(18-10-8-11-19(16-18)30-3)24(29)21-13-7-6-12-20(21)22/h6-8,10-13,16-17H,4-5,9,14-15H2,1-3H3,(H,25,28)
InChIKeyDQDDJGGORNUYMR-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.46
Rot. Bonds9

About N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 22549748) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID22549748
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O3/c1-4-26(5-2)15-9-14-25-23(28)22-17-27(18-10-8-11-19(16-18)30-3)24(29)21-13-7-6-12-20(21)22/h6-8,10-13,16-17H,4-5,9,14-15H2,1-3H3,(H,25,28)
InChIKeyDQDDJGGORNUYMR-UHFFFAOYSA-N
XLogP3.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 22549748) is N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is CCN(CC)CCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is DQDDJGGORNUYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-26(5-2)15-9-14-25-23(28)22-17-27(18-10-8-11-19(16-18)30-3)24(29)21-13-7-6-12-20(21)22/h6-8,10-13,16-17H,4-5,9,14-15H2,1-3H3,(H,25,28).
What are the key properties of N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22549748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).