[2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide

About [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide

[2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide (PubChem CID 87284050) has the molecular formula C23H30BrN5O7S and a molecular weight of 600.49 g/mol. Its IUPAC name is [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide.

Molecular Properties

Compound Name	[2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide
PubChem CID	87284050
Molecular Formula	C23H30BrN5O7S
Molecular Weight	600.49 g/mol
Exact Mass	599.10
IUPAC Name	[2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide
SMILES	Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c(OS(C)(=O)=O)c(N(C)C)c1
InChI	InChI=1S/C23H29N5O7S.BrH/c1-7-34-17-10-14-11-28(22(24)19(14)26-20(17)23(30)25-2)12-16(29)13-8-15(27(3)4)21(18(9-13)33-5)35-36(6,31)32;/h8-10,24H,7,11-12H2,1-6H3,(H,25,30);1H/b24-22-;
InChIKey	KSANWOVDSWECBN-WKKHQKTCSA-N
XLogP	1.85
TPSA	151.22 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide?

The IUPAC name of [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide (CID 87284050) is [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide.

What is the SMILES notation for [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide?

The canonical SMILES for [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c(OS(C)(=O)=O)c(N(C)C)c1.

What is the InChIKey of [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide?

The InChIKey is KSANWOVDSWECBN-WKKHQKTCSA-N. The full InChI is InChI=1S/C23H29N5O7S.BrH/c1-7-34-17-10-14-11-28(22(24)19(14)26-20(17)23(30)25-2)12-16(29)13-8-15(27(3)4)21(18(9-13)33-5)35-36(6,31)32;/h8-10,24H,7,11-12H2,1-6H3,(H,25,30);1H/b24-22-;.

What are the key properties of [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide?

[2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide has a molecular weight of 600.49 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-methoxyphenyl] methanesulfonate;hydrobromide is sourced from PubChem (CID 87284050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).