(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

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

(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92854034) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	92854034
Molecular Formula	C30H42N4O6
Molecular Weight	554.69 g/mol
Exact Mass	554.31
IUPAC Name	(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES	CCN1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1
InChI	InChI=1S/C30H42N4O6/c1-7-33-13-15-34(16-14-33)12-8-11-31-29(35)27-21-18-25(39-5)26(40-6)19-22(21)30(36)32(2)28(27)20-9-10-23(37-3)24(17-20)38-4/h9-10,17-19,27-28H,7-8,11-16H2,1-6H3,(H,31,35)/t27-,28+/m0/s1
InChIKey	JCNXHWYEHQYGIR-WUFINQPMSA-N
XLogP	2.78
TPSA	92.81 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92854034) is (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1.

What is the InChIKey of (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is JCNXHWYEHQYGIR-WUFINQPMSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-7-33-13-15-34(16-14-33)12-8-11-31-29(35)27-21-18-25(39-5)26(40-6)19-22(21)30(36)32(2)28(27)20-9-10-23(37-3)24(17-20)38-4/h9-10,17-19,27-28H,7-8,11-16H2,1-6H3,(H,31,35)/t27-,28+/m0/s1.

What are the key properties of (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92854034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).