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

C24H26N2O2 — CID 3245995

IUPAC13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1
InChIInChI=1S/C24H26N2O2/c1-16-7-6-13-25(15-16)24(28)21-19-10-4-5-11-20(19)23(27)26-14-12-17-8-2-3-9-18(17)22(21)26/h2-5,8-11,16,21-22H,6-7,12-15H2,1H3
InChIKeyKGDVXSMYYHIJBO-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.78
Rot. Bonds1

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

13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 3245995) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID3245995
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1
InChIInChI=1S/C24H26N2O2/c1-16-7-6-13-25(15-16)24(28)21-19-10-4-5-11-20(19)23(27)26-14-12-17-8-2-3-9-18(17)22(21)26/h2-5,8-11,16,21-22H,6-7,12-15H2,1H3
InChIKeyKGDVXSMYYHIJBO-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 3245995) is 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1.
What is the InChIKey of 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is KGDVXSMYYHIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-16-7-6-13-25(15-16)24(28)21-19-10-4-5-11-20(19)23(27)26-14-12-17-8-2-3-9-18(17)22(21)26/h2-5,8-11,16,21-22H,6-7,12-15H2,1H3.
What are the key properties of 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 374.48 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 3245995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).