N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C25H22N2O3 — CID 6621354

IUPACN-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)c1
InChIInChI=1S/C25H22N2O3/c1-30-18-9-6-8-17(15-18)26-24(28)22-20-11-4-5-12-21(20)25(29)27-14-13-16-7-2-3-10-19(16)23(22)27/h2-12,15,22-23H,13-14H2,1H3,(H,26,28)
InChIKeyIIPCVTFUMNTUKJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.17
Rot. Bonds3

About N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 6621354) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID6621354
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)c1
InChIInChI=1S/C25H22N2O3/c1-30-18-9-6-8-17(15-18)26-24(28)22-20-11-4-5-12-21(20)25(29)27-14-13-16-7-2-3-10-19(16)23(22)27/h2-12,15,22-23H,13-14H2,1H3,(H,26,28)
InChIKeyIIPCVTFUMNTUKJ-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15991730
(13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92660653
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92655794
N-(3-chlorophenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15999960
8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3312380
N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15992371
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
CID 51659728
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid
CID 70045768
N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3241282
(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656341
2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248437

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 6621354) is N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is IIPCVTFUMNTUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-30-18-9-6-8-17(15-18)26-24(28)22-20-11-4-5-12-21(20)25(29)27-14-13-16-7-2-3-10-19(16)23(22)27/h2-12,15,22-23H,13-14H2,1H3,(H,26,28).
What are the key properties of N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 6621354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).