2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C46H52N10O5 — CID 155640108

About 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 155640108) has the molecular formula C46H52N10O5 and a molecular weight of 824.99 g/mol. Its IUPAC name is 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 155640108
• Molecular Formula: C46H52N10O5
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.41
• IUPAC Name: 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C2(C)C)c2cccnc12
• InChI: InChI=1S/C46H52N10O5/c1-45(2)42(46(3,4)43(45)61-36-12-10-34(47-5)38-33(36)7-6-16-48-38)52-39(58)30-24-49-44(50-25-30)55-17-14-28(15-18-55)26-53-19-21-54(22-20-53)31-8-9-32-29(23-31)27-56(41(32)60)35-11-13-37(57)51-40(35)59/h6-10,12,16,23-25,28,35,42-43H,11,13-15,17-22,26-27H2,1-4H3,(H,52,58)(H,51,57,59)/t35-,42?,43?/m0/s1
• InChIKey: XGEVUSAZMMFFKF-USWJFHICSA-N
• XLogP: 4.99
• TPSA: 157.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 155640108) is 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C2(C)C)c2cccnc12.

What is the InChIKey of 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is XGEVUSAZMMFFKF-USWJFHICSA-N. The full InChI is InChI=1S/C46H52N10O5/c1-45(2)42(46(3,4)43(45)61-36-12-10-34(47-5)38-33(36)7-6-16-48-38)52-39(58)30-24-49-44(50-25-30)55-17-14-28(15-18-55)26-53-19-21-54(22-20-53)31-8-9-32-29(23-31)27-56(41(32)60)35-11-13-37(57)51-40(35)59/h6-10,12,16,23-25,28,35,42-43H,11,13-15,17-22,26-27H2,1-4H3,(H,52,58)(H,51,57,59)/t35-,42?,43?/m0/s1.

What are the key properties of 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 824.99 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155640108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).