(4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one

C20H20N2O3 — CID 139218182

IUPAC(4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one
SMILESCOc1ccc2c(c1)[C@H]1OCCC[C@H]1C1(N2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H20N2O3/c1-24-12-8-9-16-13(11-12)18-15(6-4-10-25-18)20(22-16)14-5-2-3-7-17(14)21-19(20)23/h2-3,5,7-9,11,15,18,22H,4,6,10H2,1H3,(H,21,23)/t15-,18-,20?/m1/s1
InChIKeyBLXBUJBVXQNXNJ-ILPDQNMUSA-N
MW336.39 g/mol
LogP3.44
Rot. Bonds1

About (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one

(4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one (PubChem CID 139218182) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one.

Molecular Properties

Compound Name(4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one
PubChem CID139218182
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one
SMILESCOc1ccc2c(c1)[C@H]1OCCC[C@H]1C1(N2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H20N2O3/c1-24-12-8-9-16-13(11-12)18-15(6-4-10-25-18)20(22-16)14-5-2-3-7-17(14)21-19(20)23/h2-3,5,7-9,11,15,18,22H,4,6,10H2,1H3,(H,21,23)/t15-,18-,20?/m1/s1
InChIKeyBLXBUJBVXQNXNJ-ILPDQNMUSA-N
XLogP3.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one?
The IUPAC name of (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one (CID 139218182) is (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one.
What is the SMILES notation for (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one?
The canonical SMILES for (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one is COc1ccc2c(c1)[C@H]1OCCC[C@H]1C1(N2)C(=O)Nc2ccccc21.
What is the InChIKey of (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one?
The InChIKey is BLXBUJBVXQNXNJ-ILPDQNMUSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-12-8-9-16-13(11-12)18-15(6-4-10-25-18)20(22-16)14-5-2-3-7-17(14)21-19(20)23/h2-3,5,7-9,11,15,18,22H,4,6,10H2,1H3,(H,21,23)/t15-,18-,20?/m1/s1.
What are the key properties of (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one?
(4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one has a molecular weight of 336.39 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,10'bS)-9'-methoxyspiro[1H-indole-3,5'-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]quinoline]-2-one is sourced from PubChem (CID 139218182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).