2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

About 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (PubChem CID 67138011) has the molecular formula C32H45BrN4O5 and a molecular weight of 645.64 g/mol. Its IUPAC name is 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
PubChem CID	67138011
Molecular Formula	C32H45BrN4O5
Molecular Weight	645.64 g/mol
Exact Mass	644.26
IUPAC Name	2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
SMILES	Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OC)CC2)c(OC)c(C(C)(C)C)c1
InChI	InChI=1S/C32H44N4O5.BrH/c1-8-41-28-16-22-18-36(31(33)24(22)13-21(28)17-29(38)34-5)19-27(37)20-14-25(32(2,3)4)30(40-7)26(15-20)35-11-9-23(39-6)10-12-35;/h13-16,23,33H,8-12,17-19H2,1-7H3,(H,34,38);1H/b33-31-;
InChIKey	WKUOJQOTXUNFMH-HDAORCIOSA-N
XLogP	4.90
TPSA	104.19 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	4.90
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-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The IUPAC name of 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (CID 67138011) is 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

What is the SMILES notation for 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The canonical SMILES for 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OC)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The InChIKey is WKUOJQOTXUNFMH-HDAORCIOSA-N. The full InChI is InChI=1S/C32H44N4O5.BrH/c1-8-41-28-16-22-18-36(31(33)24(22)13-21(28)17-29(38)34-5)19-27(37)20-14-25(32(2,3)4)30(40-7)26(15-20)35-11-9-23(39-6)10-12-35;/h13-16,23,33H,8-12,17-19H2,1-7H3,(H,34,38);1H/b33-31-;.

What are the key properties of 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide has a molecular weight of 645.64 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is sourced from PubChem (CID 67138011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).