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

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

2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67136947) has the molecular formula C28H32BrN5O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID	67136947
Molecular Formula	C28H32BrN5O4
Molecular Weight	582.50 g/mol
Exact Mass	581.16
IUPAC Name	2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-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(C(C)(C)C)c2oc(CCC#N)nc2c1
InChI	InChI=1S/C28H31N5O4.BrH/c1-6-36-23-12-17-14-33(26(30)18(17)13-19(23)27(35)31-5)15-22(34)16-10-20(28(2,3)4)25-21(11-16)32-24(37-25)8-7-9-29;/h10-13,30H,6-8,14-15H2,1-5H3,(H,31,35);1H/b30-26-;
InChIKey	WRZJDIGGIMHCMN-AFCPYBGBSA-N
XLogP	4.94
TPSA	132.31 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67136947) is 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-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)c1cc(C(C)(C)C)c2oc(CCC#N)nc2c1.

What is the InChIKey of 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is WRZJDIGGIMHCMN-AFCPYBGBSA-N. The full InChI is InChI=1S/C28H31N5O4.BrH/c1-6-36-23-12-17-14-33(26(30)18(17)13-19(23)27(35)31-5)15-22(34)16-10-20(28(2,3)4)25-21(11-16)32-24(37-25)8-7-9-29;/h10-13,30H,6-8,14-15H2,1-5H3,(H,31,35);1H/b30-26-;.

What are the key properties of 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 582.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-tert-butyl-2-(2-cyanoethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67136947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).