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

C26H24N2O3 — CID 6621310

IUPACN-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C26H24N2O3/c1-31-22-13-7-3-9-18(22)16-27-25(29)23-20-11-5-6-12-21(20)26(30)28-15-14-17-8-2-4-10-19(17)24(23)28/h2-13,23-24H,14-16H2,1H3,(H,27,29)
InChIKeyUUQHNCITTXLTCW-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.85
Rot. Bonds4

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

N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 6621310) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID6621310
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C26H24N2O3/c1-31-22-13-7-3-9-18(22)16-27-25(29)23-20-11-5-6-12-21(20)26(30)28-15-14-17-8-2-4-10-19(17)24(23)28/h2-13,23-24H,14-16H2,1H3,(H,27,29)
InChIKeyUUQHNCITTXLTCW-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 6621310) is N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1ccccc1CNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is UUQHNCITTXLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-31-22-13-7-3-9-18(22)16-27-25(29)23-20-11-5-6-12-21(20)26(30)28-15-14-17-8-2-4-10-19(17)24(23)28/h2-13,23-24H,14-16H2,1H3,(H,27,29).
What are the key properties of N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 6621310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).