(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C20H25N3O4 — CID 133123295

IUPAC(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCOc1ccc2[nH]c(=O)c(CN3C[C@H]4CCN(C)C[C@@]4(C(=O)O)C3)cc2c1
InChIInChI=1S/C20H25N3O4/c1-22-6-5-15-10-23(12-20(15,11-22)19(25)26)9-14-7-13-8-16(27-2)3-4-17(13)21-18(14)24/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m1/s1
InChIKeyVMHAJBWFMKKSDP-FOIQADDNSA-N
MW371.44 g/mol
LogP1.38
Rot. Bonds4

About (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 133123295) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID133123295
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCOc1ccc2[nH]c(=O)c(CN3C[C@H]4CCN(C)C[C@@]4(C(=O)O)C3)cc2c1
InChIInChI=1S/C20H25N3O4/c1-22-6-5-15-10-23(12-20(15,11-22)19(25)26)9-14-7-13-8-16(27-2)3-4-17(13)21-18(14)24/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m1/s1
InChIKeyVMHAJBWFMKKSDP-FOIQADDNSA-N
XLogP1.38
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95229329
(3aS,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70756843
3-(hydroxymethyl)-6-methoxy-1H-quinolin-2-one
CID 865120
6-methoxy-3-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 56904800
4-[(3S)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97209780
2-amino-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoic acid;hydrochloride
CID 13342125
(3aR,7aS)-2-[(5-ethyl-2-pyridinyl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133120595
3-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 110363209
(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70727175
3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-6-methoxy-1H-quinolin-2-one
CID 53174775
(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70720286
2-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-phenylacetamide
CID 664406

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 133123295) is (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is COc1ccc2[nH]c(=O)c(CN3C[C@H]4CCN(C)C[C@@]4(C(=O)O)C3)cc2c1.
What is the InChIKey of (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is VMHAJBWFMKKSDP-FOIQADDNSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-22-6-5-15-10-23(12-20(15,11-22)19(25)26)9-14-7-13-8-16(27-2)3-4-17(13)21-18(14)24/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,24)(H,25,26)/t15-,20-/m1/s1.
What are the key properties of (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 133123295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).