(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C33H34N4O5S — CID 54649428

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO
InChIInChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-17-26(32(39)35-18-21-7-8-28-29(15-21)42-20-41-28)36-31(30(25)27(37)11-14-38)24-6-4-5-23(16-24)22-9-12-34-13-10-22/h4-10,12-13,15-17,27,38H,11,14,18-20H2,1-3H3,(H,35,39)/t27-,43-/m0/s1
InChIKeyOLAATLBQFXJPIK-AMDSOUHQSA-N
MW598.73 g/mol
LogP5.17
Rot. Bonds8

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 54649428) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID54649428
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO
InChIInChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-17-26(32(39)35-18-21-7-8-28-29(15-21)42-20-41-28)36-31(30(25)27(37)11-14-38)24-6-4-5-23(16-24)22-9-12-34-13-10-22/h4-10,12-13,15-17,27,38H,11,14,18-20H2,1-3H3,(H,35,39)/t27-,43-/m0/s1
InChIKeyOLAATLBQFXJPIK-AMDSOUHQSA-N
XLogP5.17
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 54649428) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is OLAATLBQFXJPIK-AMDSOUHQSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-17-26(32(39)35-18-21-7-8-28-29(15-21)42-20-41-28)36-31(30(25)27(37)11-14-38)24-6-4-5-23(16-24)22-9-12-34-13-10-22/h4-10,12-13,15-17,27,38H,11,14,18-20H2,1-3H3,(H,35,39)/t27-,43-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 54649428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).