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

C36H40N4O4S — CID 51361431

IUPAC(3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCN(C)C(=O)c1cccc(-c2cccc(-c3nc(C(=O)NCc4ccccc4)cc4c3[C@@H](CCO)N(S(=O)C(C)(C)C)C4)c2)c1
InChIInChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45?/m1/s1
InChIKeyLFBXRJWXGRWLKM-FVCKFQLLSA-N
MW624.81 g/mol
LogP5.75
Rot. Bonds9

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

(3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 51361431) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID51361431
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Name(3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCN(C)C(=O)c1cccc(-c2cccc(-c3nc(C(=O)NCc4ccccc4)cc4c3[C@@H](CCO)N(S(=O)C(C)(C)C)C4)c2)c1
InChIInChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45?/m1/s1
InChIKeyLFBXRJWXGRWLKM-FVCKFQLLSA-N
XLogP5.75
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-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)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 51361431) is (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CN(C)C(=O)c1cccc(-c2cccc(-c3nc(C(=O)NCc4ccccc4)cc4c3[C@@H](CCO)N(S(=O)C(C)(C)C)C4)c2)c1.
What is the InChIKey of (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is LFBXRJWXGRWLKM-FVCKFQLLSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45?/m1/s1.
What are the key properties of (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 624.81 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-2-tert-butylsulfinyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 51361431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).