1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C30H38N4O3 — CID 133066755

IUPAC1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCCn1cnc2cc(C(=O)N3CCC4(CCCCCc5ccccc5OCCN(C)C4=O)CC3)ccc21
InChIInChI=1S/C30H38N4O3/c1-3-33-22-31-25-21-24(12-13-26(25)33)28(35)34-17-15-30(16-18-34)14-8-4-5-9-23-10-6-7-11-27(23)37-20-19-32(2)29(30)36/h6-7,10-13,21-22H,3-5,8-9,14-20H2,1-2H3
InChIKeyLNKAJIVIWKEBAI-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.93
Rot. Bonds2

About 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133066755) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID133066755
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCCn1cnc2cc(C(=O)N3CCC4(CCCCCc5ccccc5OCCN(C)C4=O)CC3)ccc21
InChIInChI=1S/C30H38N4O3/c1-3-33-22-31-25-21-24(12-13-26(25)33)28(35)34-17-15-30(16-18-34)14-8-4-5-9-23-10-6-7-11-27(23)37-20-19-32(2)29(30)36/h6-7,10-13,21-22H,3-5,8-9,14-20H2,1-2H3
InChIKeyLNKAJIVIWKEBAI-UHFFFAOYSA-N
XLogP4.93
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771
(4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066936
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
1'-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133067840
1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071137
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
1'-[2-[3-(dimethylamino)phenoxy]acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066883
5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070714
1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074488
5-methyl-1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062924

Frequently Asked Questions

What is the IUPAC name of 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133066755) is 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CCn1cnc2cc(C(=O)N3CCC4(CCCCCc5ccccc5OCCN(C)C4=O)CC3)ccc21.
What is the InChIKey of 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is LNKAJIVIWKEBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-3-33-22-31-25-21-24(12-13-26(25)33)28(35)34-17-15-30(16-18-34)14-8-4-5-9-23-10-6-7-11-27(23)37-20-19-32(2)29(30)36/h6-7,10-13,21-22H,3-5,8-9,14-20H2,1-2H3.
What are the key properties of 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 502.66 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-ethylbenzimidazole-5-carbonyl)-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133066755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).