3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid

C28H27ClN2O5 — CID 70352329

IUPAC3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)OCC(Cc1cc(-c3ccccc3)c(=O)n3c1-c1cc(Cl)ccc1CC3)O2
InChIInChI=1S/C28H27ClN2O5/c29-21-7-6-19-8-11-31-25(23(19)16-21)20(15-24(26(31)32)18-4-2-1-3-5-18)14-22-17-35-28(36-22)9-12-30(13-10-28)27(33)34/h1-7,15-16,22H,8-14,17H2,(H,33,34)
InChIKeyKEUMOBJGEFJKBT-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.82
Rot. Bonds3

About 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 70352329) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID70352329
Molecular FormulaC28H27ClN2O5
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Name3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)OCC(Cc1cc(-c3ccccc3)c(=O)n3c1-c1cc(Cl)ccc1CC3)O2
InChIInChI=1S/C28H27ClN2O5/c29-21-7-6-19-8-11-31-25(23(19)16-21)20(15-24(26(31)32)18-4-2-1-3-5-18)14-22-17-35-28(36-22)9-12-30(13-10-28)27(33)34/h1-7,15-16,22H,8-14,17H2,(H,33,34)
InChIKeyKEUMOBJGEFJKBT-UHFFFAOYSA-N
XLogP4.82
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 70352329) is 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)OCC(Cc1cc(-c3ccccc3)c(=O)n3c1-c1cc(Cl)ccc1CC3)O2.
What is the InChIKey of 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is KEUMOBJGEFJKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c29-21-7-6-19-8-11-31-25(23(19)16-21)20(15-24(26(31)32)18-4-2-1-3-5-18)14-22-17-35-28(36-22)9-12-30(13-10-28)27(33)34/h1-7,15-16,22H,8-14,17H2,(H,33,34).
What are the key properties of 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 506.99 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-chloro-4-oxo-3-phenyl-6,7-dihydrobenzo[a]quinolizin-1-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 70352329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).