1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one

C29H28N3O6- — CID 143927457

IUPAC1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one
SMILESCOC1=CC(C(=O)N2CCC3(CC2)NC(=O)c2cc4cc(OC)ccc4cc2O3)[N-]c2c(OC)cccc21
InChIInChI=1S/C29H28N3O6/c1-35-19-8-7-17-15-25-21(14-18(17)13-19)27(33)31-29(38-25)9-11-32(12-10-29)28(34)22-16-24(37-3)20-5-4-6-23(36-2)26(20)30-22/h4-8,13-16,22H,9-12H2,1-3H3,(H,31,33)/q-1
InChIKeyYAMSWNXIVAJLOE-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.37
Rot. Bonds4

About 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one

1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one (PubChem CID 143927457) has the molecular formula C29H28N3O6- and a molecular weight of 514.56 g/mol. Its IUPAC name is 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one
PubChem CID143927457
Molecular FormulaC29H28N3O6-
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one
SMILESCOC1=CC(C(=O)N2CCC3(CC2)NC(=O)c2cc4cc(OC)ccc4cc2O3)[N-]c2c(OC)cccc21
InChIInChI=1S/C29H28N3O6/c1-35-19-8-7-17-15-25-21(14-18(17)13-19)27(33)31-29(38-25)9-11-32(12-10-29)28(34)22-16-24(37-3)20-5-4-6-23(36-2)26(20)30-22/h4-8,13-16,22H,9-12H2,1-3H3,(H,31,33)/q-1
InChIKeyYAMSWNXIVAJLOE-UHFFFAOYSA-N
XLogP4.37
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one (CID 143927457) is 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one is COC1=CC(C(=O)N2CCC3(CC2)NC(=O)c2cc4cc(OC)ccc4cc2O3)[N-]c2c(OC)cccc21.
What is the InChIKey of 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is YAMSWNXIVAJLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3O6/c1-35-19-8-7-17-15-25-21(14-18(17)13-19)27(33)31-29(38-25)9-11-32(12-10-29)28(34)22-16-24(37-3)20-5-4-6-23(36-2)26(20)30-22/h4-8,13-16,22H,9-12H2,1-3H3,(H,31,33)/q-1.
What are the key properties of 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one?
1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 514.56 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4,8-dimethoxy-2H-quinolin-1-ide-2-carbonyl)-7-methoxyspiro[3H-benzo[g][1,3]benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 143927457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).