2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride

C28H39ClN4O5 — CID 67139447

About 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride

2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride (PubChem CID 67139447) has the molecular formula C28H39ClN4O5 and a molecular weight of 547.10 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride
• PubChem CID: 67139447
• Molecular Formula: C28H39ClN4O5
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CCO)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H38N4O5.ClH/c1-8-37-24-13-18-15-32(26(29)19(18)14-20(24)27(35)30-5)16-23(34)17-11-21(28(2,3)4)25(36-7)22(12-17)31(6)9-10-33;/h11-14,29,33H,8-10,15-16H2,1-7H3,(H,30,35);1H/b29-26-
• InChIKey: LFIIVYYTFRKZEW-DJUUNRNFSA-N
• XLogP: 3.63
• TPSA: 115.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride?

The IUPAC name of 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride (CID 67139447) is 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride.

What is the SMILES notation for 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride?

The canonical SMILES for 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride is Cl.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CCO)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride?

The InChIKey is LFIIVYYTFRKZEW-DJUUNRNFSA-N. The full InChI is InChI=1S/C28H38N4O5.ClH/c1-8-37-24-13-18-15-32(26(29)19(18)14-20(24)27(35)30-5)16-23(34)17-11-21(28(2,3)4)25(36-7)22(12-17)31(6)9-10-33;/h11-14,29,33H,8-10,15-16H2,1-7H3,(H,30,35);1H/b29-26-;.

What are the key properties of 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride?

2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride has a molecular weight of 547.10 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 67139447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).