(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H22N2O5 — CID 125152047

IUPAC(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-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)c1ccc(Cn2ccccc2=O)o1
InChIInChI=1S/C20H22N2O5/c23-18-7-3-4-10-21(18)12-14-8-9-17(27-14)19(24)22-15-6-2-1-5-13(15)11-16(22)20(25)26/h3-4,7-10,13,15-16H,1-2,5-6,11-12H2,(H,25,26)/t13-,15+,16-/m0/s1
InChIKeyMQYNMVAAWNADQT-IMJJTQAJSA-N
MW370.41 g/mol
LogP2.35
Rot. Bonds4

About (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152047) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152047
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-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)c1ccc(Cn2ccccc2=O)o1
InChIInChI=1S/C20H22N2O5/c23-18-7-3-4-10-21(18)12-14-8-9-17(27-14)19(24)22-15-6-2-1-5-13(15)11-16(22)20(25)26/h3-4,7-10,13,15-16H,1-2,5-6,11-12H2,(H,25,26)/t13-,15+,16-/m0/s1
InChIKeyMQYNMVAAWNADQT-IMJJTQAJSA-N
XLogP2.35
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169268
(3S)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 124703095
(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836111
1-[[5-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 98793331
1-[[5-[(2S,5R)-2-ethyl-5-methylpyrrolidine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 97256064
N-benzyl-N-cyclopropyl-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 38253946
1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 71899552
1-[[5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 124589659
1-[[5-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 119597097
1-[[5-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 134024817
N-cyclopropyl-2-[4-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperazin-1-yl]acetamide
CID 134024734
(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147759

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152047) is (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-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)c1ccc(Cn2ccccc2=O)o1.
What is the InChIKey of (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MQYNMVAAWNADQT-IMJJTQAJSA-N. The full InChI is InChI=1S/C20H22N2O5/c23-18-7-3-4-10-21(18)12-14-8-9-17(27-14)19(24)22-15-6-2-1-5-13(15)11-16(22)20(25)26/h3-4,7-10,13,15-16H,1-2,5-6,11-12H2,(H,25,26)/t13-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).