3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane

C34H46N4O3 — CID 142408226

IUPAC3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane
SMILESCC.CCN(NC)c1ccc(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)cc(C)c2C)CC3)c(C)c1N
InChIInChI=1S/C32H40N4O3.C2H6/c1-7-36(34-6)29-11-10-26(22(5)31(29)33)28(17-30(37)38)24-9-8-23-12-13-35(18-25(23)16-24)32(39)27-15-19(2)14-20(3)21(27)4;1-2/h8-11,14-16,28,34H,7,12-13,17-18,33H2,1-6H3,(H,37,38);1-2H3
InChIKeyWIMCNQFFZZLWMN-UHFFFAOYSA-N
MW558.77 g/mol
LogP6.29
Rot. Bonds8

About 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane

3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane (PubChem CID 142408226) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane
PubChem CID142408226
Molecular FormulaC34H46N4O3
Molecular Weight558.77 g/mol
Exact Mass558.36
IUPAC Name3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane
SMILESCC.CCN(NC)c1ccc(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)cc(C)c2C)CC3)c(C)c1N
InChIInChI=1S/C32H40N4O3.C2H6/c1-7-36(34-6)29-11-10-26(22(5)31(29)33)28(17-30(37)38)24-9-8-23-12-13-35(18-25(23)16-24)32(39)27-15-19(2)14-20(3)21(27)4;1-2/h8-11,14-16,28,34H,7,12-13,17-18,33H2,1-6H3,(H,37,38);1-2H3
InChIKeyWIMCNQFFZZLWMN-UHFFFAOYSA-N
XLogP6.29
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane?
The IUPAC name of 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane (CID 142408226) is 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane?
The canonical SMILES for 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane is CC.CCN(NC)c1ccc(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)cc(C)c2C)CC3)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane?
The InChIKey is WIMCNQFFZZLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3.C2H6/c1-7-36(34-6)29-11-10-26(22(5)31(29)33)28(17-30(37)38)24-9-8-23-12-13-35(18-25(23)16-24)32(39)27-15-19(2)14-20(3)21(27)4;1-2/h8-11,14-16,28,34H,7,12-13,17-18,33H2,1-6H3,(H,37,38);1-2H3.
What are the key properties of 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane?
3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane has a molecular weight of 558.77 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane is sourced from PubChem (CID 142408226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).