1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C29H36N4O4 — CID 110064171

IUPAC1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
SMILESCn1c(=O)n(CC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c2ccccc21
InChIInChI=1S/C29H36N4O4/c1-31-23-11-3-4-12-24(23)33(28(31)36)21-26(34)32-18-15-29(16-19-32)14-7-6-10-22-9-2-5-13-25(22)37-20-8-17-30-27(29)35/h2-5,9,11-13H,6-8,10,14-21H2,1H3,(H,30,35)
InChIKeyDYQKUOQAPDLCQP-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.26
Rot. Bonds2

About 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 110064171) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
PubChem CID110064171
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
SMILESCn1c(=O)n(CC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c2ccccc21
InChIInChI=1S/C29H36N4O4/c1-31-23-11-3-4-12-24(23)33(28(31)36)21-26(34)32-18-15-29(16-19-32)14-7-6-10-22-9-2-5-13-25(22)37-20-8-17-30-27(29)35/h2-5,9,11-13H,6-8,10,14-21H2,1H3,(H,30,35)
InChIKeyDYQKUOQAPDLCQP-UHFFFAOYSA-N
XLogP3.26
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The IUPAC name of 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 110064171) is 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.
What is the SMILES notation for 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The canonical SMILES for 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is Cn1c(=O)n(CC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c2ccccc21.
What is the InChIKey of 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The InChIKey is DYQKUOQAPDLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-31-23-11-3-4-12-24(23)33(28(31)36)21-26(34)32-18-15-29(16-19-32)14-7-6-10-22-9-2-5-13-25(22)37-20-8-17-30-27(29)35/h2-5,9,11-13H,6-8,10,14-21H2,1H3,(H,30,35).
What are the key properties of 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 504.63 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 110064171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).