2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

C29H40BrN5O5 — CID 67138624

About 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67138624) has the molecular formula C29H40BrN5O5 and a molecular weight of 618.57 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
• PubChem CID: 67138624
• Molecular Formula: C29H40BrN5O5
• Molecular Weight: 618.57 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-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(N2CC(O)C(O)C2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H39N5O5.BrH/c1-29(2,3)20-8-16(9-22(26(20)39-7)33-14-24(36)25(37)15-33)23(35)13-34-12-17-10-21(32(5)6)19(28(38)31-4)11-18(17)27(34)30;/h8-11,24-25,30,36-37H,12-15H2,1-7H3,(H,31,38);1H/b30-27-
• InChIKey: JGUWYHPONMFCHS-NHUYCKTKSA-N
• XLogP: 2.56
• TPSA: 129.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67138624) is 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-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(N2CC(O)C(O)C2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is JGUWYHPONMFCHS-NHUYCKTKSA-N. The full InChI is InChI=1S/C29H39N5O5.BrH/c1-29(2,3)20-8-16(9-22(26(20)39-7)33-14-24(36)25(37)15-33)23(35)13-34-12-17-10-21(32(5)6)19(28(38)31-4)11-18(17)27(34)30;/h8-11,24-25,30,36-37H,12-15H2,1-7H3,(H,31,38);1H/b30-27-;.

What are the key properties of 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 618.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67138624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).