N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C24H22N2O3 — CID 3239223

IUPACN-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCc1ccc(CNC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)o1
InChIInChI=1S/C24H22N2O3/c1-15-10-11-17(29-15)14-25-23(27)21-19-8-4-5-9-20(19)24(28)26-13-12-16-6-2-3-7-18(16)22(21)26/h2-11,21-22H,12-14H2,1H3,(H,25,27)
InChIKeyWWXLJKOHVIOUGV-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.74
Rot. Bonds3

About N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 3239223) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID3239223
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCc1ccc(CNC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)o1
InChIInChI=1S/C24H22N2O3/c1-15-10-11-17(29-15)14-25-23(27)21-19-8-4-5-9-20(19)24(28)26-13-12-16-6-2-3-7-18(16)22(21)26/h2-11,21-22H,12-14H2,1H3,(H,25,27)
InChIKeyWWXLJKOHVIOUGV-UHFFFAOYSA-N
XLogP3.74
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 3239223) is N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is WWXLJKOHVIOUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-10-11-17(29-15)14-25-23(27)21-19-8-4-5-9-20(19)24(28)26-13-12-16-6-2-3-7-18(16)22(21)26/h2-11,21-22H,12-14H2,1H3,(H,25,27).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 3239223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).