2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

C32H38F2N6O — CID 70964872

About 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 70964872) has the molecular formula C32H38F2N6O and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
• PubChem CID: 70964872
• Molecular Formula: C32H38F2N6O
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCC(F)(F)CC3)c12)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C32H38F2N6O/c33-32(34)13-19-38(20-14-32)29(41)22-40-27-10-2-1-9-24(27)25-12-17-36-26(31(25)40)21-39(18-4-3-15-35)28-11-5-7-23-8-6-16-37-30(23)28/h1-2,6,8-10,12,16-17,28H,3-5,7,11,13-15,18-22,35H2/t28-/m0/s1
• InChIKey: ALYSXKJIEMOVGV-NDEPHWFRSA-N
• XLogP: 5.46
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?

The IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (CID 70964872) is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?

The canonical SMILES for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCC(F)(F)CC3)c12)[C@H]1CCCc2cccnc21.

What is the InChIKey of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?

The InChIKey is ALYSXKJIEMOVGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38F2N6O/c33-32(34)13-19-38(20-14-32)29(41)22-40-27-10-2-1-9-24(27)25-12-17-36-26(31(25)40)21-39(18-4-3-15-35)28-11-5-7-23-8-6-16-37-30(23)28/h1-2,6,8-10,12,16-17,28H,3-5,7,11,13-15,18-22,35H2/t28-/m0/s1.

What are the key properties of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?

2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 560.69 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 70964872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).