N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide

C31H42N4O — CID 143000317

IUPACN-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide
SMILESCC1CCCC/C=C(\Cc2nc3c(nc2NC(=O)CC2CCCCC2)CCc2cc(N)ccc2-3)CC1
InChIInChI=1S/C31H42N4O/c1-21-8-4-2-5-11-23(13-12-21)18-28-31(35-29(36)19-22-9-6-3-7-10-22)34-27-17-14-24-20-25(32)15-16-26(24)30(27)33-28/h11,15-16,20-22H,2-10,12-14,17-19,32H2,1H3,(H,34,35,36)/b23-11-
InChIKeyOZJGENPCRGUDQB-KSEXSDGBSA-N
MW486.70 g/mol
LogP7.19
Rot. Bonds5

About N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide

N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide (PubChem CID 143000317) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide
PubChem CID143000317
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC NameN-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide
SMILESCC1CCCC/C=C(\Cc2nc3c(nc2NC(=O)CC2CCCCC2)CCc2cc(N)ccc2-3)CC1
InChIInChI=1S/C31H42N4O/c1-21-8-4-2-5-11-23(13-12-21)18-28-31(35-29(36)19-22-9-6-3-7-10-22)34-27-17-14-24-20-25(32)15-16-26(24)30(27)33-28/h11,15-16,20-22H,2-10,12-14,17-19,32H2,1H3,(H,34,35,36)/b23-11-
InChIKeyOZJGENPCRGUDQB-KSEXSDGBSA-N
XLogP7.19
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide?
The IUPAC name of N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide (CID 143000317) is N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide?
The canonical SMILES for N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide is CC1CCCC/C=C(\Cc2nc3c(nc2NC(=O)CC2CCCCC2)CCc2cc(N)ccc2-3)CC1.
What is the InChIKey of N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide?
The InChIKey is OZJGENPCRGUDQB-KSEXSDGBSA-N. The full InChI is InChI=1S/C31H42N4O/c1-21-8-4-2-5-11-23(13-12-21)18-28-31(35-29(36)19-22-9-6-3-7-10-22)34-27-17-14-24-20-25(32)15-16-26(24)30(27)33-28/h11,15-16,20-22H,2-10,12-14,17-19,32H2,1H3,(H,34,35,36)/b23-11-.
What are the key properties of N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide?
N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide has a molecular weight of 486.70 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-2-[[(1Z)-7-methylcyclononen-1-yl]methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 143000317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).