2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C31H42N4O4 — CID 22430994

IUPAC2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C31H42N4O4/c1-4-33-16-18-34(19-17-33)14-9-13-32-30(36)28-23-10-7-8-11-24(23)31(37)35-15-12-22-20-26(38-5-2)27(39-6-3)21-25(22)29(28)35/h7-8,10-11,20-21,28-29H,4-6,9,12-19H2,1-3H3,(H,32,36)
InChIKeySPXLOTSDYPBALC-UHFFFAOYSA-N
MW534.70 g/mol
LogP3.46
Rot. Bonds10

About 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 22430994) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID22430994
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Name2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C31H42N4O4/c1-4-33-16-18-34(19-17-33)14-9-13-32-30(36)28-23-10-7-8-11-24(23)31(37)35-15-12-22-20-26(38-5-2)27(39-6-3)21-25(22)29(28)35/h7-8,10-11,20-21,28-29H,4-6,9,12-19H2,1-3H3,(H,32,36)
InChIKeySPXLOTSDYPBALC-UHFFFAOYSA-N
XLogP3.46
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 22430994) is 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)C1C(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is SPXLOTSDYPBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-4-33-16-18-34(19-17-33)14-9-13-32-30(36)28-23-10-7-8-11-24(23)31(37)35-15-12-22-20-26(38-5-2)27(39-6-3)21-25(22)29(28)35/h7-8,10-11,20-21,28-29H,4-6,9,12-19H2,1-3H3,(H,32,36).
What are the key properties of 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 22430994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).