13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C32H34N2O4 — CID 15999344

IUPAC13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C1C(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C32H34N2O4/c1-37-27-19-23-14-17-34-30(26(23)20-28(27)38-2)29(24-10-6-7-11-25(24)31(34)35)32(36)33-15-12-22(13-16-33)18-21-8-4-3-5-9-21/h3-11,19-20,22,29-30H,12-18H2,1-2H3
InChIKeyNIVRTULSCYKZFG-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.02
Rot. Bonds5

About 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15999344) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID15999344
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C1C(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C32H34N2O4/c1-37-27-19-23-14-17-34-30(26(23)20-28(27)38-2)29(24-10-6-7-11-25(24)31(34)35)32(36)33-15-12-22(13-16-33)18-21-8-4-3-5-9-21/h3-11,19-20,22,29-30H,12-18H2,1-2H3
InChIKeyNIVRTULSCYKZFG-UHFFFAOYSA-N
XLogP5.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(4-benzylpiperidine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 20853122
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
2,3-dimethoxy-13-(4-piperidin-1-ylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 4986802
(13R,13aR)-13-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 42427767
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995777
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15994237
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
ethyl 4-[(13R,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperazine-1-carboxylate
CID 92656371
(13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 94850585
2,3-dimethoxy-N-[2-(3-methylphenyl)ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430186
(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625

Frequently Asked Questions

What is the IUPAC name of 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15999344) is 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)C1C(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is NIVRTULSCYKZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-37-27-19-23-14-17-34-30(26(23)20-28(27)38-2)29(24-10-6-7-11-25(24)31(34)35)32(36)33-15-12-22(13-16-33)18-21-8-4-3-5-9-21/h3-11,19-20,22,29-30H,12-18H2,1-2H3.
What are the key properties of 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 510.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15999344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).