15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

C26H32ClN3O3 — CID 133069095

IUPAC15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1cccnc1)CC2
InChIInChI=1S/C26H32ClN3O3/c27-21-7-8-23-22(17-21)25(32)29-19-26(9-3-1-2-4-15-33-23)10-13-30(14-11-26)24(31)16-20-6-5-12-28-18-20/h5-8,12,17-18H,1-4,9-11,13-16,19H2,(H,29,32)
InChIKeyXVTYCMNWWUMHEE-UHFFFAOYSA-N
MW470.01 g/mol
LogP4.66
Rot. Bonds2

About 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (PubChem CID 133069095) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.

Molecular Properties

Compound Name15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
PubChem CID133069095
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1cccnc1)CC2
InChIInChI=1S/C26H32ClN3O3/c27-21-7-8-23-22(17-21)25(32)29-19-26(9-3-1-2-4-15-33-23)10-13-30(14-11-26)24(31)16-20-6-5-12-28-18-20/h5-8,12,17-18H,1-4,9-11,13-16,19H2,(H,29,32)
InChIKeyXVTYCMNWWUMHEE-UHFFFAOYSA-N
XLogP4.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
1'-[3-(benzimidazol-1-yl)propanoyl]-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133072362
1'-[3-(benzimidazol-1-yl)propanoyl]-15-chlorospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133072427
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069021
14-chloro-1'-(2,5-difluorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069184
15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133070391
16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
CID 133066492
14-chloro-1'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
CID 133066070

Frequently Asked Questions

What is the IUPAC name of 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The IUPAC name of 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (CID 133069095) is 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.
What is the SMILES notation for 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The canonical SMILES for 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)Cc1cccnc1)CC2.
What is the InChIKey of 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The InChIKey is XVTYCMNWWUMHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c27-21-7-8-23-22(17-21)25(32)29-19-26(9-3-1-2-4-15-33-23)10-13-30(14-11-26)24(31)16-20-6-5-12-28-18-20/h5-8,12,17-18H,1-4,9-11,13-16,19H2,(H,29,32).
What are the key properties of 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one has a molecular weight of 470.01 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is sourced from PubChem (CID 133069095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).