3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine

About 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine (PubChem CID 174158536) has the molecular formula C27H30N7O6S- and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine.

Molecular Properties

Compound Name	3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine
PubChem CID	174158536
Molecular Formula	C27H30N7O6S-
Molecular Weight	580.65 g/mol
Exact Mass	580.20
IUPAC Name	3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine
SMILES	CCOc1cccc(-c2nc3ncc([C@H](NS(=O)[O-])[C@@H]4CCN(C)C(=O)C4)nc3n2-c2c(OC)cccc2OC)n1
InChI	InChI=1S/C27H31N7O6S/c1-5-40-21-11-6-8-17(29-21)26-31-25-27(34(26)24-19(38-3)9-7-10-20(24)39-4)30-18(15-28-25)23(32-41(36)37)16-12-13-33(2)22(35)14-16/h6-11,15-16,23,32H,5,12-14H2,1-4H3,(H,36,37)/p-1/t16-,23-/m1/s1
InChIKey	QFRARRPEVVKHHS-WAIKUNEKSA-M
XLogP	2.59
TPSA	156.65 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine (CID 174158536) is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine is CCOc1cccc(-c2nc3ncc([C@H](NS(=O)[O-])[C@@H]4CCN(C)C(=O)C4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

The InChIKey is QFRARRPEVVKHHS-WAIKUNEKSA-M. The full InChI is InChI=1S/C27H31N7O6S/c1-5-40-21-11-6-8-17(29-21)26-31-25-27(34(26)24-19(38-3)9-7-10-20(24)39-4)30-18(15-28-25)23(32-41(36)37)16-12-13-33(2)22(35)14-16/h6-11,15-16,23,32H,5,12-14H2,1-4H3,(H,36,37)/p-1/t16-,23-/m1/s1.

What are the key properties of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine has a molecular weight of 580.65 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 174158536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).