2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one

C18H21ClN2O3 — CID 137338432

IUPAC2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one
SMILESO=c1cc(CN2C[C@@H]3COCC[C@]3(CO)C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H21ClN2O3/c19-13-1-2-16-15(5-13)17(23)6-14(20-16)8-21-7-12-9-24-4-3-18(12,10-21)11-22/h1-2,5-6,12,22H,3-4,7-11H2,(H,20,23)/t12-,18-/m1/s1
InChIKeyJIXAQRPBVONARZ-KZULUSFZSA-N
MW348.83 g/mol
LogP2.01
Rot. Bonds3

About 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one

2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one (PubChem CID 137338432) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one
PubChem CID137338432
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one
SMILESO=c1cc(CN2C[C@@H]3COCC[C@]3(CO)C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H21ClN2O3/c19-13-1-2-16-15(5-13)17(23)6-14(20-16)8-21-7-12-9-24-4-3-18(12,10-21)11-22/h1-2,5-6,12,22H,3-4,7-11H2,(H,20,23)/t12-,18-/m1/s1
InChIKeyJIXAQRPBVONARZ-KZULUSFZSA-N
XLogP2.01
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one?
The IUPAC name of 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one (CID 137338432) is 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one?
The canonical SMILES for 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one is O=c1cc(CN2C[C@@H]3COCC[C@]3(CO)C2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one?
The InChIKey is JIXAQRPBVONARZ-KZULUSFZSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c19-13-1-2-16-15(5-13)17(23)6-14(20-16)8-21-7-12-9-24-4-3-18(12,10-21)11-22/h1-2,5-6,12,22H,3-4,7-11H2,(H,20,23)/t12-,18-/m1/s1.
What are the key properties of 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one?
2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one has a molecular weight of 348.83 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-6-chloro-1H-quinolin-4-one is sourced from PubChem (CID 137338432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).