[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate

C31H35N3O3 — CID 87379137

IUPAC[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
SMILESCCC(=O)CCCCCC(OC(=O)N[C@@H](C)c1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H35N3O3/c1-3-27(35)16-8-5-9-17-29(37-31(36)33-22(2)23-12-6-4-7-13-23)30-32-21-28(34-30)26-19-18-24-14-10-11-15-25(24)20-26/h4,6-7,10-15,18-22,29H,3,5,8-9,16-17H2,1-2H3,(H,32,34)(H,33,36)/t22-,29?/m0/s1
InChIKeyBQARTAYQDOHROB-RBQQCVMASA-N
MW497.64 g/mol
LogP7.69
Rot. Bonds12

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

[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate (PubChem CID 87379137) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
PubChem CID87379137
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
SMILESCCC(=O)CCCCCC(OC(=O)N[C@@H](C)c1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H35N3O3/c1-3-27(35)16-8-5-9-17-29(37-31(36)33-22(2)23-12-6-4-7-13-23)30-32-21-28(34-30)26-19-18-24-14-10-11-15-25(24)20-26/h4,6-7,10-15,18-22,29H,3,5,8-9,16-17H2,1-2H3,(H,32,34)(H,33,36)/t22-,29?/m0/s1
InChIKeyBQARTAYQDOHROB-RBQQCVMASA-N
XLogP7.69
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate (CID 87379137) is [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate is CCC(=O)CCCCCC(OC(=O)N[C@@H](C)c1ccccc1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is BQARTAYQDOHROB-RBQQCVMASA-N. The full InChI is InChI=1S/C31H35N3O3/c1-3-27(35)16-8-5-9-17-29(37-31(36)33-22(2)23-12-6-4-7-13-23)30-32-21-28(34-30)26-19-18-24-14-10-11-15-25(24)20-26/h4,6-7,10-15,18-22,29H,3,5,8-9,16-17H2,1-2H3,(H,32,34)(H,33,36)/t22-,29?/m0/s1.
What are the key properties of [1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate?
[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 7.69, 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-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 87379137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).