1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide

C40H46N6O4 — CID 146613525

About 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide

1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 146613525) has the molecular formula C40H46N6O4 and a molecular weight of 674.85 g/mol. Its IUPAC name is 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
• PubChem CID: 146613525
• Molecular Formula: C40H46N6O4
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.36
• IUPAC Name: 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
• SMILES: CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)C23CC(C2)C3)CC1
• InChI: InChI=1S/C40H46N6O4/c1-3-38(12-15-45(16-13-38)37(50)39-18-26(19-39)20-39)36(49)46(24-29-8-5-4-7-28(29)23-41-2)25-33(47)43-31-11-10-27-21-40(22-30(27)17-31)32-9-6-14-42-34(32)44-35(40)48/h4-11,14,17,26,41H,3,12-13,15-16,18-25H2,1-2H3,(H,43,47)(H,42,44,48)/t26?,39?,40-/m1/s1
• InChIKey: HKLIHRBALRHGLT-MJJGOVBOSA-N
• XLogP: 4.58
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide (CID 146613525) is 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide is CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)C23CC(C2)C3)CC1.

What is the InChIKey of 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?

The InChIKey is HKLIHRBALRHGLT-MJJGOVBOSA-N. The full InChI is InChI=1S/C40H46N6O4/c1-3-38(12-15-45(16-13-38)37(50)39-18-26(19-39)20-39)36(49)46(24-29-8-5-4-7-28(29)23-41-2)25-33(47)43-31-11-10-27-21-40(22-30(27)17-31)32-9-6-14-42-34(32)44-35(40)48/h4-11,14,17,26,41H,3,12-13,15-16,18-25H2,1-2H3,(H,43,47)(H,42,44,48)/t26?,39?,40-/m1/s1.

What are the key properties of 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?

1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 674.85 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bicyclo[1.1.1]pentane-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 146613525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).