(3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C36H45N5O3S — CID 134830209

About (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 134830209) has the molecular formula C36H45N5O3S and a molecular weight of 627.86 g/mol. Its IUPAC name is (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 134830209
• Molecular Formula: C36H45N5O3S
• Molecular Weight: 627.86 g/mol
• Exact Mass: 627.32
• IUPAC Name: (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1
• InChI: InChI=1S/C36H45N5O3S/c1-36(2,3)45(44)41-24-29-22-31(35(43)37-30-16-19-40(25-30)23-27-11-7-6-8-12-27)38-34(33(29)32(41)17-20-42)28-15-9-13-26(21-28)14-10-18-39(4)5/h6-9,11-13,15,21-22,30,32,42H,16-20,23-25H2,1-5H3,(H,37,43)/t30-,32+,45+/m1/s1
• InChIKey: CDJDWUSDSOHWNB-AECJBDNTSA-N
• XLogP: 4.37
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.86
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 134830209) is (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1.

What is the InChIKey of (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is CDJDWUSDSOHWNB-AECJBDNTSA-N. The full InChI is InChI=1S/C36H45N5O3S/c1-36(2,3)45(44)41-24-29-22-31(35(43)37-30-16-19-40(25-30)23-27-11-7-6-8-12-27)38-34(33(29)32(41)17-20-42)28-15-9-13-26(21-28)14-10-18-39(4)5/h6-9,11-13,15,21-22,30,32,42H,16-20,23-25H2,1-5H3,(H,37,43)/t30-,32+,45+/m1/s1.

What are the key properties of (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 627.86 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 134830209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).