(1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C19H18N2O6 — CID 135101065

IUPAC(1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H18N2O6/c1-11-6-14(22)12-4-2-3-5-13(12)21(11)7-15(23)20-9-18(16(24)25)8-19(18,10-20)17(26)27/h2-6H,7-10H2,1H3,(H,24,25)(H,26,27)/t18-,19+
InChIKeyNMPBCCXJWUZQTN-KDURUIRLSA-N
MW370.36 g/mol
LogP0.70
Rot. Bonds4

About (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135101065) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135101065
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H18N2O6/c1-11-6-14(22)12-4-2-3-5-13(12)21(11)7-15(23)20-9-18(16(24)25)8-19(18,10-20)17(26)27/h2-6H,7-10H2,1H3,(H,24,25)(H,26,27)/t18-,19+
InChIKeyNMPBCCXJWUZQTN-KDURUIRLSA-N
XLogP0.70
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135101065) is (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is Cc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is NMPBCCXJWUZQTN-KDURUIRLSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-11-6-14(22)12-4-2-3-5-13(12)21(11)7-15(23)20-9-18(16(24)25)8-19(18,10-20)17(26)27/h2-6H,7-10H2,1H3,(H,24,25)(H,26,27)/t18-,19+.
What are the key properties of (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135101065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).