(3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide

C33H36N6O3 — CID 142473524

About (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide

(3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 142473524) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 142473524
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C12CC(C1)[C@@H](N)C2
• InChI: InChI=1S/C33H36N6O3/c1-35-17-21-5-2-3-6-22(21)18-39(31(42)32-12-24(13-32)27(34)16-32)19-28(40)37-25-9-8-20-14-33(15-23(20)11-25)26-7-4-10-36-29(26)38-30(33)41/h2-11,24,27,35H,12-19,34H2,1H3,(H,37,40)(H,36,38,41)/t24?,27-,32?,33?/m0/s1
• InChIKey: DMIVKVALPOOLSD-CJAQYXCDSA-N
• XLogP: 2.88
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 142473524) is (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C12CC(C1)[C@@H](N)C2.

What is the InChIKey of (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is DMIVKVALPOOLSD-CJAQYXCDSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-35-17-21-5-2-3-6-22(21)18-39(31(42)32-12-24(13-32)27(34)16-32)19-28(40)37-25-9-8-20-14-33(15-23(20)11-25)26-7-4-10-36-29(26)38-30(33)41/h2-11,24,27,35H,12-19,34H2,1H3,(H,37,40)(H,36,38,41)/t24?,27-,32?,33?/m0/s1.

What are the key properties of (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide?

(3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 142473524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).