(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid

C18H15NO3 — CID 51659728

IUPAC(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12
InChIInChI=1S/C18H15NO3/c20-17-14-8-4-3-7-13(14)15(18(21)22)16-12-6-2-1-5-11(12)9-10-19(16)17/h1-8,15-16H,9-10H2,(H,21,22)/t15-,16-/m1/s1
InChIKeyNALYKCAPMIMICB-HZPDHXFCSA-N
MW293.32 g/mol
LogP2.61
Rot. Bonds1

About (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid

(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid (PubChem CID 51659728) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid.

Molecular Properties

Compound Name(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
PubChem CID51659728
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12
InChIInChI=1S/C18H15NO3/c20-17-14-8-4-3-7-13(14)15(18(21)22)16-12-6-2-1-5-11(12)9-10-19(16)17/h1-8,15-16H,9-10H2,(H,21,22)/t15-,16-/m1/s1
InChIKeyNALYKCAPMIMICB-HZPDHXFCSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid 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

8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3312380
(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92655797
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92655794
8-oxo-N-pyridin-3-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6619068
N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5064221
N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3241282
N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621354
N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15993890
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110
3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid
CID 70045768

Frequently Asked Questions

What is the IUPAC name of (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
The IUPAC name of (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid (CID 51659728) is (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid.
What is the SMILES notation for (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
The canonical SMILES for (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12.
What is the InChIKey of (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
The InChIKey is NALYKCAPMIMICB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H15NO3/c20-17-14-8-4-3-7-13(14)15(18(21)22)16-12-6-2-1-5-11(12)9-10-19(16)17/h1-8,15-16H,9-10H2,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid?
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid is sourced from PubChem (CID 51659728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).