(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C18H15ClN2O5 — CID 133116460

IUPAC(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1C[C@H]2c3ccccc3OC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H15ClN2O5/c19-13-5-10(6-20-15(13)22)16(23)21-7-12-11-3-1-2-4-14(11)26-9-18(12,8-21)17(24)25/h1-6,12H,7-9H2,(H,20,22)(H,24,25)/t12-,18-/m0/s1
InChIKeyYBFIQDGJXYXMOT-SGTLLEGYSA-N
MW374.78 g/mol
LogP1.73
Rot. Bonds2

About (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133116460) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133116460
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1C[C@H]2c3ccccc3OC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H15ClN2O5/c19-13-5-10(6-20-15(13)22)16(23)21-7-12-11-3-1-2-4-14(11)26-9-18(12,8-21)17(24)25/h1-6,12H,7-9H2,(H,20,22)(H,24,25)/t12-,18-/m0/s1
InChIKeyYBFIQDGJXYXMOT-SGTLLEGYSA-N
XLogP1.73
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
CID 154900020
(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933189
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72869740
4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
CID 72900205
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72931634
3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70763427
(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72839953
3-chloro-5-[4-[hydroxy(diphenyl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 44756569
(3aR,9bR)-2-(6-methoxyhexanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72879713
(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135112979
(3aR,9bR)-2-(6-hydroxyhexyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72905214

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 133116460) is (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1c[nH]c(=O)c(Cl)c1)N1C[C@H]2c3ccccc3OC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YBFIQDGJXYXMOT-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c19-13-5-10(6-20-15(13)22)16(23)21-7-12-11-3-1-2-4-14(11)26-9-18(12,8-21)17(24)25/h1-6,12H,7-9H2,(H,20,22)(H,24,25)/t12-,18-/m0/s1.
What are the key properties of (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 374.78 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133116460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).