(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H20N2O4 — CID 125118034

IUPAC(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N2O4/c22-17-13-7-3-1-5-11(13)9-14(20-17)18(23)21-15-8-4-2-6-12(15)10-16(21)19(24)25/h1,3,5,7,9,12,15-16H,2,4,6,8,10H2,(H,20,22)(H,24,25)/t12-,15+,16-/m0/s1
InChIKeyAUMOKALIFZCYKY-MAZHCROVSA-N
MW340.38 g/mol
LogP2.39
Rot. Bonds2

About (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125118034) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125118034
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N2O4/c22-17-13-7-3-1-5-11(13)9-14(20-17)18(23)21-15-8-4-2-6-12(15)10-16(21)19(24)25/h1,3,5,7,9,12,15-16H,2,4,6,8,10H2,(H,20,22)(H,24,25)/t12-,15+,16-/m0/s1
InChIKeyAUMOKALIFZCYKY-MAZHCROVSA-N
XLogP2.39
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148944
(2S,3aR,7aR)-1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132531
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 166377911
1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135760
1-(2-methylquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136919
(2S,3aS,7aS)-1-(1H-indazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129415426
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 84584768
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
3-[(2R)-3-oxo-2-phenylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 97081449

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125118034) is (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AUMOKALIFZCYKY-MAZHCROVSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-17-13-7-3-1-5-11(13)9-14(20-17)18(23)21-15-8-4-2-6-12(15)10-16(21)19(24)25/h1,3,5,7,9,12,15-16H,2,4,6,8,10H2,(H,20,22)(H,24,25)/t12-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125118034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).