(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H22N2O4 — CID 137337034

IUPAC(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCn1c(=O)c(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cc2ccccc21
InChIInChI=1S/C19H22N2O4/c1-20-16-5-3-2-4-13(16)8-14(17(20)22)9-21-10-15-11-25-7-6-19(15,12-21)18(23)24/h2-5,8,15H,6-7,9-12H2,1H3,(H,23,24)/t15-,19+/m1/s1
InChIKeyZVPJINKRJIFAEI-BEFAXECRSA-N
MW342.39 g/mol
LogP1.46
Rot. Bonds3

About (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137337034) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137337034
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCn1c(=O)c(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cc2ccccc21
InChIInChI=1S/C19H22N2O4/c1-20-16-5-3-2-4-13(16)8-14(17(20)22)9-21-10-15-11-25-7-6-19(15,12-21)18(23)24/h2-5,8,15H,6-7,9-12H2,1H3,(H,23,24)/t15-,19+/m1/s1
InChIKeyZVPJINKRJIFAEI-BEFAXECRSA-N
XLogP1.46
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343833
2-[(3S)-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]morpholin-3-yl]acetic acid
CID 95716426
1-methyl-3-(6-oxa-9-azaspiro[4.5]decan-9-ylmethyl)quinolin-2-one
CID 91844338
(3aR,7aR)-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343164
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
(3aR,7aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336256
(3aR,7aR)-2-[(4-methoxy-3-methylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336144
(3aR,7aR)-2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343933
(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137339931
(3aR,7aR)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338466
(3aR,7aR)-2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340453

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137337034) is (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cn1c(=O)c(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cc2ccccc21.
What is the InChIKey of (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is ZVPJINKRJIFAEI-BEFAXECRSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-20-16-5-3-2-4-13(16)8-14(17(20)22)9-21-10-15-11-25-7-6-19(15,12-21)18(23)24/h2-5,8,15H,6-7,9-12H2,1H3,(H,23,24)/t15-,19+/m1/s1.
What are the key properties of (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137337034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).