12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

C28H36N2O4 — CID 110073170

IUPAC12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESCc1cccc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)c1
InChIInChI=1S/C28H36N2O4/c1-22-8-7-9-23(20-22)26(31)30-15-13-28(14-16-30)12-5-6-18-33-19-17-29(2)27(32)24-10-3-4-11-25(24)34-21-28/h3-4,7-11,20H,5-6,12-19,21H2,1-2H3
InChIKeyXUXDPUWIEJABON-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.57
Rot. Bonds1

About 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (PubChem CID 110073170) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.

Molecular Properties

Compound Name12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
PubChem CID110073170
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESCc1cccc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)c1
InChIInChI=1S/C28H36N2O4/c1-22-8-7-9-23(20-22)26(31)30-15-13-28(14-16-30)12-5-6-18-33-19-17-29(2)27(32)24-10-3-4-11-25(24)34-21-28/h3-4,7-11,20H,5-6,12-19,21H2,1-2H3
InChIKeyXUXDPUWIEJABON-UHFFFAOYSA-N
XLogP4.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
1'-(2-methoxyacetyl)-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073183
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073196
[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
CID 110073268
(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133068135
(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
CID 110073256
N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069369
1'-(1-methylindole-3-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067817
1'-(1H-pyrazole-5-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067791
1'-(6-aminopyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067833
(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 110067765

Frequently Asked Questions

What is the IUPAC name of 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The IUPAC name of 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (CID 110073170) is 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.
What is the SMILES notation for 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The canonical SMILES for 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is Cc1cccc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)c1.
What is the InChIKey of 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The InChIKey is XUXDPUWIEJABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-22-8-7-9-23(20-22)26(31)30-15-13-28(14-16-30)12-5-6-18-33-19-17-29(2)27(32)24-10-3-4-11-25(24)34-21-28/h3-4,7-11,20H,5-6,12-19,21H2,1-2H3.
What are the key properties of 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one has a molecular weight of 464.61 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is sourced from PubChem (CID 110073170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).