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

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

(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654177) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is (3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	92654177
Molecular Formula	C27H35FN4O4
Molecular Weight	498.60 g/mol
Exact Mass	498.26
IUPAC Name	(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES	COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@H](c1ccccc1F)N(C)C2=O
InChI	InChI=1S/C27H35FN4O4/c1-30-12-14-32(15-13-30)11-7-10-29-26(33)24-19-16-22(35-3)23(36-4)17-20(19)27(34)31(2)25(24)18-8-5-6-9-21(18)28/h5-6,8-9,16-17,24-25H,7,10-15H2,1-4H3,(H,29,33)/t24-,25-/m0/s1
InChIKey	RRMDOQYJSUVKBK-DQEYMECFSA-N
XLogP	2.51
TPSA	74.35 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92654177) is (3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@H](c1ccccc1F)N(C)C2=O.

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

The InChIKey is RRMDOQYJSUVKBK-DQEYMECFSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-30-12-14-32(15-13-30)11-7-10-29-26(33)24-19-16-22(35-3)23(36-4)17-20(19)27(34)31(2)25(24)18-8-5-6-9-21(18)28/h5-6,8-9,16-17,24-25H,7,10-15H2,1-4H3,(H,29,33)/t24-,25-/m0/s1.

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

(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).