(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C31H38N4O4S — CID 51361571

IUPAC(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCNC(=O)c1cc2c(c(-c3cccc(-c4cccc(C(=O)N(C)C)c4)c3)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2
InChIInChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40?/m1/s1
InChIKeyTYBSUWGSJMEJTO-AYZGCVNQSA-N
MW562.74 g/mol
LogP4.57
Rot. Bonds8

About (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 51361571) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID51361571
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Name(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCNC(=O)c1cc2c(c(-c3cccc(-c4cccc(C(=O)N(C)C)c4)c3)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2
InChIInChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40?/m1/s1
InChIKeyTYBSUWGSJMEJTO-AYZGCVNQSA-N
XLogP4.57
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 51361571) is (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCNC(=O)c1cc2c(c(-c3cccc(-c4cccc(C(=O)N(C)C)c4)c3)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2.
What is the InChIKey of (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is TYBSUWGSJMEJTO-AYZGCVNQSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40?/m1/s1.
What are the key properties of (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 51361571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).