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

C28H33ClN4O3 — CID 133072362

IUPAC1'-[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
SMILESO=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)CCn1cnc3ccccc31)CC2
InChIInChI=1S/C28H33ClN4O3/c29-21-8-9-25-22(18-21)27(35)30-19-28(11-4-1-5-17-36-25)12-15-32(16-13-28)26(34)10-14-33-20-31-23-6-2-3-7-24(23)33/h2-3,6-9,18,20H,1,4-5,10-17,19H2,(H,30,35)
InChIKeyVWWDUJBLJJESNG-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.07
Rot. Bonds3

About 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

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 (PubChem CID 133072362) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[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
PubChem CID133072362
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name1'-[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
SMILESO=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)CCn1cnc3ccccc31)CC2
InChIInChI=1S/C28H33ClN4O3/c29-21-8-9-25-22(18-21)27(35)30-19-28(11-4-1-5-17-36-25)12-15-32(16-13-28)26(34)10-14-33-20-31-23-6-2-3-7-24(23)33/h2-3,6-9,18,20H,1,4-5,10-17,19H2,(H,30,35)
InChIKeyVWWDUJBLJJESNG-UHFFFAOYSA-N
XLogP5.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133070351
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
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'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCN(C(=O)CCn1cnc3ccccc31)CC2.
What is the InChIKey of 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?
The InChIKey is VWWDUJBLJJESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-21-8-9-25-22(18-21)27(35)30-19-28(11-4-1-5-17-36-25)12-15-32(16-13-28)26(34)10-14-33-20-31-23-6-2-3-7-24(23)33/h2-3,6-9,18,20H,1,4-5,10-17,19H2,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 509.05 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133072362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).