ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane

C30H47N3O5S — CID 145064772

About ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane

ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane (PubChem CID 145064772) has the molecular formula C30H47N3O5S and a molecular weight of 561.79 g/mol. Its IUPAC name is ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane.

Molecular Properties

• Compound Name: ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
• PubChem CID: 145064772
• Molecular Formula: C30H47N3O5S
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.32
• IUPAC Name: ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
• SMILES: CCC.CCOC1CCCCC1.CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc3c(c2)CN(C)C3)cc1
• InChI: InChI=1S/C19H23N3O4S.C8H16O.C3H8/c1-3-27(25,26)16-6-4-13(5-7-16)18(12-23)21-19(24)14-8-15-10-22(2)11-17(15)20-9-14;1-2-9-8-6-4-3-5-7-8;1-3-2/h4-9,18,23H,3,10-12H2,1-2H3,(H,21,24);8H,2-7H2,1H3;3H2,1-2H3
• InChIKey: MSRDBEDLZNJUGU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?

The IUPAC name of ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane (CID 145064772) is ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane.

What is the SMILES notation for ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?

The canonical SMILES for ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane is CCC.CCOC1CCCCC1.CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc3c(c2)CN(C)C3)cc1.

What is the InChIKey of ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?

The InChIKey is MSRDBEDLZNJUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S.C8H16O.C3H8/c1-3-27(25,26)16-6-4-13(5-7-16)18(12-23)21-19(24)14-8-15-10-22(2)11-17(15)20-9-14;1-2-9-8-6-4-3-5-7-8;1-3-2/h4-9,18,23H,3,10-12H2,1-2H3,(H,21,24);8H,2-7H2,1H3;3H2,1-2H3.

What are the key properties of ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane?

ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane has a molecular weight of 561.79 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane is sourced from PubChem (CID 145064772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).