2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde

C40H43F2N5O3 — CID 164924019

About 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde

2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde (PubChem CID 164924019) has the molecular formula C40H43F2N5O3 and a molecular weight of 679.81 g/mol. Its IUPAC name is 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde
• PubChem CID: 164924019
• Molecular Formula: C40H43F2N5O3
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.33
• IUPAC Name: 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde
• SMILES: O=Cc1cc2c(cc1C=O)CN(C1CCN(C(=O)C3CCN(c4ccc(C5c6[nH]c7ccccc7c6CCN5CC(F)F)cc4)CC3)CC1)C2
• InChI: InChI=1S/C40H43F2N5O3/c41-37(42)23-46-18-13-35-34-3-1-2-4-36(34)43-38(35)39(46)26-5-7-32(8-6-26)44-14-9-27(10-15-44)40(50)45-16-11-33(12-17-45)47-21-28-19-30(24-48)31(25-49)20-29(28)22-47/h1-8,19-20,24-25,27,33,37,39,43H,9-18,21-23H2
• InChIKey: ROYJDYKPPVYLLV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde?

The IUPAC name of 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde (CID 164924019) is 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde.

What is the SMILES notation for 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde?

The canonical SMILES for 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde is O=Cc1cc2c(cc1C=O)CN(C1CCN(C(=O)C3CCN(c4ccc(C5c6[nH]c7ccccc7c6CCN5CC(F)F)cc4)CC3)CC1)C2.

What is the InChIKey of 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde?

The InChIKey is ROYJDYKPPVYLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N5O3/c41-37(42)23-46-18-13-35-34-3-1-2-4-36(34)43-38(35)39(46)26-5-7-32(8-6-26)44-14-9-27(10-15-44)40(50)45-16-11-33(12-17-45)47-21-28-19-30(24-48)31(25-49)20-29(28)22-47/h1-8,19-20,24-25,27,33,37,39,43H,9-18,21-23H2.

What are the key properties of 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde?

2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde has a molecular weight of 679.81 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroisoindole-5,6-dicarbaldehyde is sourced from PubChem (CID 164924019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).