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

C29H34N4O3S — CID 139032074

IUPAC(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC=Cc1cccc(-c2nc(C(=O)NCc3ccncc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1
InChIInChI=1S/C29H34N4O3S/c1-5-7-20-8-6-9-22(16-20)27-26-23(19-33(25(26)12-15-34)37(36)29(2,3)4)17-24(32-27)28(35)31-18-21-10-13-30-14-11-21/h5-11,13-14,16-17,25,34H,12,15,18-19H2,1-4H3,(H,31,35)/t25-,37-/m0/s1
InChIKeyDWWWKKNSQALGRT-RSUXDYMJSA-N
MW518.68 g/mol
LogP4.81
Rot. Bonds8

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

(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 139032074) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID139032074
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC=Cc1cccc(-c2nc(C(=O)NCc3ccncc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1
InChIInChI=1S/C29H34N4O3S/c1-5-7-20-8-6-9-22(16-20)27-26-23(19-33(25(26)12-15-34)37(36)29(2,3)4)17-24(32-27)28(35)31-18-21-10-13-30-14-11-21/h5-11,13-14,16-17,25,34H,12,15,18-19H2,1-4H3,(H,31,35)/t25-,37-/m0/s1
InChIKeyDWWWKKNSQALGRT-RSUXDYMJSA-N
XLogP4.81
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-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)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 139032074) is (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC=Cc1cccc(-c2nc(C(=O)NCc3ccncc3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1.
What is the InChIKey of (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is DWWWKKNSQALGRT-RSUXDYMJSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-5-7-20-8-6-9-22(16-20)27-26-23(19-33(25(26)12-15-34)37(36)29(2,3)4)17-24(32-27)28(35)31-18-21-10-13-30-14-11-21/h5-11,13-14,16-17,25,34H,12,15,18-19H2,1-4H3,(H,31,35)/t25-,37-/m0/s1.
What are the key properties of (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-prop-1-enylphenyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 139032074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).