ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide

C29H43N3O — CID 143000273

IUPACethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
SMILESCC.CCC1CCCCC(Cc2nc3c(nc2NC(=O)CC(C)C)CCc2ccccc2-3)C1
InChIInChI=1S/C27H37N3O.C2H6/c1-4-19-9-5-6-10-20(16-19)17-24-27(30-25(31)15-18(2)3)29-23-14-13-21-11-7-8-12-22(21)26(23)28-24;1-2/h7-8,11-12,18-20H,4-6,9-10,13-17H2,1-3H3,(H,29,30,31);1-2H3
InChIKeyAUDTXAOTLXIAHW-UHFFFAOYSA-N
MW449.68 g/mol
LogP7.40
Rot. Bonds6

About ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide

ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide (PubChem CID 143000273) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Nameethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
PubChem CID143000273
Molecular FormulaC29H43N3O
Molecular Weight449.68 g/mol
Exact Mass449.34
IUPAC Nameethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
SMILESCC.CCC1CCCCC(Cc2nc3c(nc2NC(=O)CC(C)C)CCc2ccccc2-3)C1
InChIInChI=1S/C27H37N3O.C2H6/c1-4-19-9-5-6-10-20(16-19)17-24-27(30-25(31)15-18(2)3)29-23-14-13-21-11-7-8-12-22(21)26(23)28-24;1-2/h7-8,11-12,18-20H,4-6,9-10,13-17H2,1-3H3,(H,29,30,31);1-2H3
InChIKeyAUDTXAOTLXIAHW-UHFFFAOYSA-N
XLogP7.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
The IUPAC name of ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide (CID 143000273) is ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide.
What is the SMILES notation for ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
The canonical SMILES for ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide is CC.CCC1CCCCC(Cc2nc3c(nc2NC(=O)CC(C)C)CCc2ccccc2-3)C1.
What is the InChIKey of ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
The InChIKey is AUDTXAOTLXIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O.C2H6/c1-4-19-9-5-6-10-20(16-19)17-24-27(30-25(31)15-18(2)3)29-23-14-13-21-11-7-8-12-22(21)26(23)28-24;1-2/h7-8,11-12,18-20H,4-6,9-10,13-17H2,1-3H3,(H,29,30,31);1-2H3.
What are the key properties of ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide?
ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide has a molecular weight of 449.68 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 143000273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).