2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

C29H42BrN5O4 — CID 67137919

About 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67137919) has the molecular formula C29H42BrN5O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
• PubChem CID: 67137919
• Molecular Formula: C29H42BrN5O4
• Molecular Weight: 604.59 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)CCOC)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H41N5O4.BrH/c1-29(2,3)22-12-18(13-24(26(22)38-9)33(7)10-11-37-8)25(35)17-34-16-19-14-23(32(5)6)21(28(36)31-4)15-20(19)27(34)30;/h12-15,30H,10-11,16-17H2,1-9H3,(H,31,36);1H/b30-27-
• InChIKey: PJYHCGLFENFBQD-NHUYCKTKSA-N
• XLogP: 4.10
• TPSA: 98.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67137919) is 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)CCOC)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is PJYHCGLFENFBQD-NHUYCKTKSA-N. The full InChI is InChI=1S/C29H41N5O4.BrH/c1-29(2,3)22-12-18(13-24(26(22)38-9)33(7)10-11-37-8)25(35)17-34-16-19-14-23(32(5)6)21(28(36)31-4)15-20(19)27(34)30;/h12-15,30H,10-11,16-17H2,1-9H3,(H,31,36);1H/b30-27-;.

What are the key properties of 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 604.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67137919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).