5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H41F2N5O7 — CID 165371568

About 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371568) has the molecular formula C39H41F2N5O7 and a molecular weight of 729.78 g/mol. Its IUPAC name is 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 165371568
• Molecular Formula: C39H41F2N5O7
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.30
• IUPAC Name: 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc7c8cnccc8n(C(F)F)c7c6)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C39H41F2N5O7/c40-39(41)45-32-10-13-42-22-31(32)28-6-5-25(21-34(28)45)53-27-18-26(19-27)52-23-11-15-44(16-12-23)14-2-1-3-17-51-24-4-7-29-30(20-24)38(50)46(37(29)49)33-8-9-35(47)43-36(33)48/h4-7,10,13,20-23,26-27,33,39H,1-3,8-9,11-12,14-19H2,(H,43,47,48)
• InChIKey: CTIBGDNHZPSWBF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371568) is 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc7c8cnccc8n(C(F)F)c7c6)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is CTIBGDNHZPSWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N5O7/c40-39(41)45-32-10-13-42-22-31(32)28-6-5-25(21-34(28)45)53-27-18-26(19-27)52-23-11-15-44(16-12-23)14-2-1-3-17-51-24-4-7-29-30(20-24)38(50)46(37(29)49)33-8-9-35(47)43-36(33)48/h4-7,10,13,20-23,26-27,33,39H,1-3,8-9,11-12,14-19H2,(H,43,47,48).

What are the key properties of 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 729.78 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[3-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]oxycyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).