N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide

C46H50ClN5O6 — CID 153467073

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide (PubChem CID 153467073) has the molecular formula C46H50ClN5O6 and a molecular weight of 804.39 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide
• PubChem CID: 153467073
• Molecular Formula: C46H50ClN5O6
• Molecular Weight: 804.39 g/mol
• Exact Mass: 803.34
• IUPAC Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CCCCCCN4CC=C(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C46H50ClN5O6/c1-45(2)43(46(3,4)44(45)58-32-16-18-36(48-5)35(47)27-32)50-39(54)30-13-11-28(12-14-30)10-8-6-7-9-23-51-24-21-29(22-25-51)31-15-17-33-34(26-31)42(57)52(41(33)56)37-19-20-38(53)49-40(37)55/h11-18,21,26-27,37,43-44H,6-10,19-20,22-25H2,1-4H3,(H,50,54)(H,49,53,55)
• InChIKey: SCZJSUHGQXCJRT-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 129.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.39
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide (CID 153467073) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CCCCCCN4CC=C(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide?

The InChIKey is SCZJSUHGQXCJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN5O6/c1-45(2)43(46(3,4)44(45)58-32-16-18-36(48-5)35(47)27-32)50-39(54)30-13-11-28(12-14-30)10-8-6-7-9-23-51-24-21-29(22-25-51)31-15-17-33-34(26-31)42(57)52(41(33)56)37-19-20-38(53)49-40(37)55/h11-18,21,26-27,37,43-44H,6-10,19-20,22-25H2,1-4H3,(H,50,54)(H,49,53,55).

What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide?

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide has a molecular weight of 804.39 g/mol, XLogP of 7.80, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide is sourced from PubChem (CID 153467073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).