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

C34H39FN4O4 — CID 46248443

IUPAC2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)NCCN3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C34H39FN4O4/c1-3-42-29-21-23-13-15-39-32(26(23)22-30(29)43-4-2)31(24-9-5-6-10-25(24)34(39)41)33(40)36-14-16-37-17-19-38(20-18-37)28-12-8-7-11-27(28)35/h5-12,21-22,31-32H,3-4,13-20H2,1-2H3,(H,36,40)
InChIKeySNVWDHAQLHBAKK-UHFFFAOYSA-N
MW586.71 g/mol
LogP4.40
Rot. Bonds9

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

2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 46248443) has the molecular formula C34H39FN4O4 and a molecular weight of 586.71 g/mol. Its IUPAC name is 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID46248443
Molecular FormulaC34H39FN4O4
Molecular Weight586.71 g/mol
Exact Mass586.30
IUPAC Name2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)NCCN3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C34H39FN4O4/c1-3-42-29-21-23-13-15-39-32(26(23)22-30(29)43-4-2)31(24-9-5-6-10-25(24)34(39)41)33(40)36-14-16-37-17-19-38(20-18-37)28-12-8-7-11-27(28)35/h5-12,21-22,31-32H,3-4,13-20H2,1-2H3,(H,36,40)
InChIKeySNVWDHAQLHBAKK-UHFFFAOYSA-N
XLogP4.40
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 46248443) is 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)C1C(C(=O)NCCN3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is SNVWDHAQLHBAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O4/c1-3-42-29-21-23-13-15-39-32(26(23)22-30(29)43-4-2)31(24-9-5-6-10-25(24)34(39)41)33(40)36-14-16-37-17-19-38(20-18-37)28-12-8-7-11-27(28)35/h5-12,21-22,31-32H,3-4,13-20H2,1-2H3,(H,36,40).
What are the key properties of 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 586.71 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 46248443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).