[(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate

C21H20N2O4 — CID 86664533

IUPAC[(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate
SMILESC[C@H]1C[C@@H](OC(N)=O)c2c(ccc3oc(=O)cc(Cc4ccccc4)c23)N1
InChIInChI=1S/C21H20N2O4/c1-12-9-17(27-21(22)25)20-15(23-12)7-8-16-19(20)14(11-18(24)26-16)10-13-5-3-2-4-6-13/h2-8,11-12,17,23H,9-10H2,1H3,(H2,22,25)/t12-,17+/m0/s1
InChIKeyWXYULUBIPQTHNL-YVEFUNNKSA-N
MW364.40 g/mol
LogP3.72
Rot. Bonds3

About [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate

[(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate (PubChem CID 86664533) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate.

Molecular Properties

Compound Name[(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate
PubChem CID86664533
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate
SMILESC[C@H]1C[C@@H](OC(N)=O)c2c(ccc3oc(=O)cc(Cc4ccccc4)c23)N1
InChIInChI=1S/C21H20N2O4/c1-12-9-17(27-21(22)25)20-15(23-12)7-8-16-19(20)14(11-18(24)26-16)10-13-5-3-2-4-6-13/h2-8,11-12,17,23H,9-10H2,1H3,(H2,22,25)/t12-,17+/m0/s1
InChIKeyWXYULUBIPQTHNL-YVEFUNNKSA-N
XLogP3.72
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate?
The IUPAC name of [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate (CID 86664533) is [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate.
What is the SMILES notation for [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate?
The canonical SMILES for [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate is C[C@H]1C[C@@H](OC(N)=O)c2c(ccc3oc(=O)cc(Cc4ccccc4)c23)N1.
What is the InChIKey of [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate?
The InChIKey is WXYULUBIPQTHNL-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-9-17(27-21(22)25)20-15(23-12)7-8-16-19(20)14(11-18(24)26-16)10-13-5-3-2-4-6-13/h2-8,11-12,17,23H,9-10H2,1H3,(H2,22,25)/t12-,17+/m0/s1.
What are the key properties of [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate?
[(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate has a molecular weight of 364.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10R)-1-benzyl-8-methyl-3-oxo-7,8,9,10-tetrahydropyrano[3,2-f]quinolin-10-yl] carbamate is sourced from PubChem (CID 86664533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).