8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C21H22N2O2 — CID 3312380

IUPAC8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCC(C)NC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C21H22N2O2/c1-13(2)22-20(24)18-16-9-5-6-10-17(16)21(25)23-12-11-14-7-3-4-8-15(14)19(18)23/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,24)
InChIKeyCNVGFHJIMOSSDO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.05
Rot. Bonds2

About 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 3312380) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID3312380
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCC(C)NC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C21H22N2O2/c1-13(2)22-20(24)18-16-9-5-6-10-17(16)21(25)23-12-11-14-7-3-4-8-15(14)19(18)23/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,24)
InChIKeyCNVGFHJIMOSSDO-UHFFFAOYSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 3312380) is 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CC(C)NC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12.
What is the InChIKey of 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is CNVGFHJIMOSSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13(2)22-20(24)18-16-9-5-6-10-17(16)21(25)23-12-11-14-7-3-4-8-15(14)19(18)23/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,24).
What are the key properties of 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 3312380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).