5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C45H48ClN7O5 — CID 167564912

About 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 167564912) has the molecular formula C45H48ClN7O5 and a molecular weight of 802.38 g/mol. Its IUPAC name is 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• PubChem CID: 167564912
• Molecular Formula: C45H48ClN7O5
• Molecular Weight: 802.38 g/mol
• Exact Mass: 801.34
• IUPAC Name: 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CC2)CCN(c2ccc(C(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)cc2)C3)cc1Cl
• InChI: InChI=1S/C45H48ClN7O5/c1-47-39-10-7-34(27-38(39)46)49-19-14-45(15-20-49)16-21-52(29-45)31-4-2-30(3-5-31)42(56)51-24-22-50(23-25-51)32-12-17-48(18-13-32)33-6-9-36-37(26-33)44(58)53(43(36)57)40-11-8-35(54)28-41(40)55/h2-7,9-10,26-27,32,40H,8,11-25,28-29H2
• InChIKey: FDLLZKJDGWHDCN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 109.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.38
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 167564912) is 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CC2)CCN(c2ccc(C(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)cc2)C3)cc1Cl.

What is the InChIKey of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The InChIKey is FDLLZKJDGWHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN7O5/c1-47-39-10-7-34(27-38(39)46)49-19-14-45(15-20-49)16-21-52(29-45)31-4-2-30(3-5-31)42(56)51-24-22-50(23-25-51)32-12-17-48(18-13-32)33-6-9-36-37(26-33)44(58)53(43(36)57)40-11-8-35(54)28-41(40)55/h2-7,9-10,26-27,32,40H,8,11-25,28-29H2.

What are the key properties of 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 802.38 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-2-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 167564912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).