[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate

C30H33N3O3 — CID 87379192

IUPAC[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate
SMILESCCC(=O)CCCCCC(OC(=O)NCc1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H33N3O3/c1-2-26(34)15-7-4-8-16-28(36-30(35)32-20-22-11-5-3-6-12-22)29-31-21-27(33-29)25-18-17-23-13-9-10-14-24(23)19-25/h3,5-6,9-14,17-19,21,28H,2,4,7-8,15-16,20H2,1H3,(H,31,33)(H,32,35)
InChIKeyAZHJGWPCJSAGMM-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.13
Rot. Bonds12

About [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate

[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate (PubChem CID 87379192) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate
PubChem CID87379192
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate
SMILESCCC(=O)CCCCCC(OC(=O)NCc1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H33N3O3/c1-2-26(34)15-7-4-8-16-28(36-30(35)32-20-22-11-5-3-6-12-22)29-31-21-27(33-29)25-18-17-23-13-9-10-14-24(23)19-25/h3,5-6,9-14,17-19,21,28H,2,4,7-8,15-16,20H2,1H3,(H,31,33)(H,32,35)
InChIKeyAZHJGWPCJSAGMM-UHFFFAOYSA-N
XLogP7.13
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
CID 87379137
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 171928720
benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
CID 147700439
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
CID 23658272
N-(2-morpholin-4-ylethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxodecanamide
CID 87379321
1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
CID 171928698
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
N-(1-methylpiperidin-4-yl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxodecanamide;bis(2,2,2-trifluoroacetic acid)
CID 171930595
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)
CID 171926917
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004

Frequently Asked Questions

What is the IUPAC name of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate?
The IUPAC name of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate (CID 87379192) is [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate.
What is the SMILES notation for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate?
The canonical SMILES for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate is CCC(=O)CCCCCC(OC(=O)NCc1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate?
The InChIKey is AZHJGWPCJSAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-2-26(34)15-7-4-8-16-28(36-30(35)32-20-22-11-5-3-6-12-22)29-31-21-27(33-29)25-18-17-23-13-9-10-14-24(23)19-25/h3,5-6,9-14,17-19,21,28H,2,4,7-8,15-16,20H2,1H3,(H,31,33)(H,32,35).
What are the key properties of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate?
[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate has a molecular weight of 483.61 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate is sourced from PubChem (CID 87379192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).