2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

About 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 87284271) has the molecular formula C29H39BrN4O5 and a molecular weight of 603.56 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID	87284271
Molecular Formula	C29H39BrN4O5
Molecular Weight	603.56 g/mol
Exact Mass	602.21
IUPAC Name	2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILES	Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(CCC(=O)NCC)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C29H38N4O5.BrH/c1-7-32-25(35)10-9-17-11-18(12-22(26(17)36)29(3,4)5)23(34)16-33-15-19-13-24(38-8-2)21(28(37)31-6)14-20(19)27(33)30;/h11-14,30,36H,7-10,15-16H2,1-6H3,(H,31,37)(H,32,35);1H/b30-27-;
InChIKey	GZTRGMQWHMCEPH-NHUYCKTKSA-N
XLogP	4.12
TPSA	131.82 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 87284271) is 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-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)c1cc(CCC(=O)NCC)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is GZTRGMQWHMCEPH-NHUYCKTKSA-N. The full InChI is InChI=1S/C29H38N4O5.BrH/c1-7-32-25(35)10-9-17-11-18(12-22(26(17)36)29(3,4)5)23(34)16-33-15-19-13-24(38-8-2)21(28(37)31-6)14-20(19)27(33)30;/h11-14,30,36H,7-10,15-16H2,1-6H3,(H,31,37)(H,32,35);1H/b30-27-;.

What are the key properties of 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 603.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 87284271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).