ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate

C33H44N4O3 — CID 142408115

About ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate

ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate (PubChem CID 142408115) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate.

Molecular Properties

• Compound Name: ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate
• PubChem CID: 142408115
• Molecular Formula: C33H44N4O3
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.34
• IUPAC Name: ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate
• SMILES: CC.CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2C)c1ccc(N(N)CC)c(N)c1C
• InChI: InChI=1S/C31H38N4O3.C2H6/c1-5-35(33)28-15-14-26(21(4)30(28)32)27(17-29(36)38-6-2)23-12-13-25-20(3)18-34(19-24(25)16-23)31(37)22-10-8-7-9-11-22;1-2/h7-16,20,27H,5-6,17-19,32-33H2,1-4H3;1-2H3
• InChIKey: FBLNXGCXVQOLGT-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate?

The IUPAC name of ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate (CID 142408115) is ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate.

What is the SMILES notation for ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate?

The canonical SMILES for ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate is CC.CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2C)c1ccc(N(N)CC)c(N)c1C.

What is the InChIKey of ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate?

The InChIKey is FBLNXGCXVQOLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3.C2H6/c1-5-35(33)28-15-14-26(21(4)30(28)32)27(17-29(36)38-6-2)23-12-13-25-20(3)18-34(19-24(25)16-23)31(37)22-10-8-7-9-11-22;1-2/h7-16,20,27H,5-6,17-19,32-33H2,1-4H3;1-2H3.

What are the key properties of ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate?

ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate has a molecular weight of 544.74 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate is sourced from PubChem (CID 142408115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).