6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride

C20H24ClN3O4 — CID 71285393

IUPAC6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
SMILESCCc1c(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-2-15-17(22-19(25)16(18(15)24)20(26)27)11-3-5-14(6-4-11)23-9-12-7-21-8-13(12)10-23;/h3-6,12-13,21H,2,7-10H2,1H3,(H,26,27)(H2,22,24,25);1H/t12-,13+;
InChIKeyZAMHPQYPMKDKGM-OEEJBDNKSA-N
MW405.88 g/mol
LogP2.09
Rot. Bonds4

About 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride

6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride (PubChem CID 71285393) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
PubChem CID71285393
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
SMILESCCc1c(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-2-15-17(22-19(25)16(18(15)24)20(26)27)11-3-5-14(6-4-11)23-9-12-7-21-8-13(12)10-23;/h3-6,12-13,21H,2,7-10H2,1H3,(H,26,27)(H2,22,24,25);1H/t12-,13+;
InChIKeyZAMHPQYPMKDKGM-OEEJBDNKSA-N
XLogP2.09
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride (CID 71285393) is 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride is CCc1c(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O.Cl.
What is the InChIKey of 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is ZAMHPQYPMKDKGM-OEEJBDNKSA-N. The full InChI is InChI=1S/C20H23N3O4.ClH/c1-2-15-17(22-19(25)16(18(15)24)20(26)27)11-3-5-14(6-4-11)23-9-12-7-21-8-13(12)10-23;/h3-6,12-13,21H,2,7-10H2,1H3,(H,26,27)(H2,22,24,25);1H/t12-,13+;.
What are the key properties of 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 71285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).