2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

C26H32BrN3O5 — CID 67137059

IUPAC2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCO2
InChIInChI=1S/C26H31N3O5.BrH/c1-6-32-21-11-16-13-29(24(27)17(16)12-18(21)25(31)28-5)14-20(30)15-9-19(26(2,3)4)23-22(10-15)33-7-8-34-23;/h9-12,27H,6-8,13-14H2,1-5H3,(H,28,31);1H/b27-24+;
InChIKeyVYQIIOWMRBUQFJ-KYYAMWDPSA-N
MW546.46 g/mol
LogP4.12
Rot. Bonds6

About 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67137059) has the molecular formula C26H32BrN3O5 and a molecular weight of 546.46 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID67137059
Molecular FormulaC26H32BrN3O5
Molecular Weight546.46 g/mol
Exact Mass545.15
IUPAC Name2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCO2
InChIInChI=1S/C26H31N3O5.BrH/c1-6-32-21-11-16-13-29(24(27)17(16)12-18(21)25(31)28-5)14-20(30)15-9-19(26(2,3)4)23-22(10-15)33-7-8-34-23;/h9-12,27H,6-8,13-14H2,1-5H3,(H,28,31);1H/b27-24+;
InChIKeyVYQIIOWMRBUQFJ-KYYAMWDPSA-N
XLogP4.12
TPSA100.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The IUPAC name of 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67137059) is 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.
What is the SMILES notation for 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The canonical SMILES for 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCO2.
What is the InChIKey of 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The InChIKey is VYQIIOWMRBUQFJ-KYYAMWDPSA-N. The full InChI is InChI=1S/C26H31N3O5.BrH/c1-6-32-21-11-16-13-29(24(27)17(16)12-18(21)25(31)28-5)14-20(30)15-9-19(26(2,3)4)23-22(10-15)33-7-8-34-23;/h9-12,27H,6-8,13-14H2,1-5H3,(H,28,31);1H/b27-24+;.
What are the key properties of 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 546.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).