(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C32H44N4O5S — CID 51361360

IUPAC(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C32H44N4O5S/c1-31(2,3)42(40)36-22-25-21-26(30(38)33-13-7-14-35-15-18-41-19-16-35)34-29(28(25)27(36)11-17-37)24-9-6-8-23(20-24)10-12-32(4,5)39/h6,8-9,20-21,27,37,39H,7,11,13-19,22H2,1-5H3,(H,33,38)/t27-,42?/m0/s1
InChIKeyUFLNOMSZNUMDSV-VPZSCDLMSA-N
MW596.79 g/mol
LogP3.02
Rot. Bonds9

About (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 51361360) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID51361360
Molecular FormulaC32H44N4O5S
Molecular Weight596.79 g/mol
Exact Mass596.30
IUPAC Name(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C32H44N4O5S/c1-31(2,3)42(40)36-22-25-21-26(30(38)33-13-7-14-35-15-18-41-19-16-35)34-29(28(25)27(36)11-17-37)24-9-6-8-23(20-24)10-12-32(4,5)39/h6,8-9,20-21,27,37,39H,7,11,13-19,22H2,1-5H3,(H,33,38)/t27-,42?/m0/s1
InChIKeyUFLNOMSZNUMDSV-VPZSCDLMSA-N
XLogP3.02
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 51361360) is (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N(S(=O)C(C)(C)C)C3)c1.
What is the InChIKey of (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is UFLNOMSZNUMDSV-VPZSCDLMSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-31(2,3)42(40)36-22-25-21-26(30(38)33-13-7-14-35-15-18-41-19-16-35)34-29(28(25)27(36)11-17-37)24-9-6-8-23(20-24)10-12-32(4,5)39/h6,8-9,20-21,27,37,39H,7,11,13-19,22H2,1-5H3,(H,33,38)/t27-,42?/m0/s1.
What are the key properties of (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 596.79 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-(3-morpholin-4-ylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 51361360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).