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

C27H33ClN2O4 — CID 133066114

IUPAC1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESO=C1NCCOCCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)COc2ccccc21
InChIInChI=1S/C27H33ClN2O4/c28-22-9-7-21(8-10-22)19-25(31)30-15-12-27(13-16-30)11-3-4-17-33-18-14-29-26(32)23-5-1-2-6-24(23)34-20-27/h1-2,5-10H,3-4,11-20H2,(H,29,32)
InChIKeyWIVWMOHULZAHTJ-UHFFFAOYSA-N
MW485.02 g/mol
LogP4.50
Rot. Bonds2

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

1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (PubChem CID 133066114) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.

Molecular Properties

Compound Name1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
PubChem CID133066114
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESO=C1NCCOCCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)COc2ccccc21
InChIInChI=1S/C27H33ClN2O4/c28-22-9-7-21(8-10-22)19-25(31)30-15-12-27(13-16-30)11-3-4-17-33-18-14-29-26(32)23-5-1-2-6-24(23)34-20-27/h1-2,5-10H,3-4,11-20H2,(H,29,32)
InChIKeyWIVWMOHULZAHTJ-UHFFFAOYSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.02
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1'-(2-methoxyacetyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073150
1'-[2-(benzotriazol-2-yl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133067865
1'-(3-cyclopentylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110074960
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'-(2-hydroxycyclohexyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110066228
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
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133066777
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'-(4-methoxypyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067816
1'-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133066872
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

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The IUPAC name of 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (CID 133066114) is 1'-[2-(4-chlorophenyl)acetyl]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 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The canonical SMILES for 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is O=C1NCCOCCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)COc2ccccc21.
What is the InChIKey of 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The InChIKey is WIVWMOHULZAHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c28-22-9-7-21(8-10-22)19-25(31)30-15-12-27(13-16-30)11-3-4-17-33-18-14-29-26(32)23-5-1-2-6-24(23)34-20-27/h1-2,5-10H,3-4,11-20H2,(H,29,32).
What are the key properties of 1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
1'-[2-(4-chlorophenyl)acetyl]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 485.02 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-chlorophenyl)acetyl]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 133066114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).