tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate

C55H69FN10O5 — CID 177353951

About tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 177353951) has the molecular formula C55H69FN10O5 and a molecular weight of 969.22 g/mol. Its IUPAC name is tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate
• PubChem CID: 177353951
• Molecular Formula: C55H69FN10O5
• Molecular Weight: 969.22 g/mol
• Exact Mass: 968.54
• IUPAC Name: tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate
• SMILES: CC1Cc2nccc(-c3ccc(N(C)C(=O)OC(C)(C)C)nc3)c2C=C1[C@H](C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C55H69FN10O5/c1-35-29-48-45(43(15-20-57-48)41-11-13-49(58-32-41)62(6)54(70)71-55(3,4)5)31-44(35)36(2)64-23-18-39(19-24-64)38-7-9-40(10-8-38)53(69)66-21-16-37(17-22-66)34-63-25-27-65(28-26-63)51-46(56)30-42(33-59-51)60-47-12-14-50(67)61-52(47)68/h7-11,13,15,20,30-33,35-37,39,47,60H,12,14,16-19,21-29,34H2,1-6H3,(H,61,67,68)/t35?,36-,47?/m0/s1
• InChIKey: OTRWSTWBXZGGRM-VMRBHBNCSA-N
• XLogP: 7.78
• TPSA: 156.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.22
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate (CID 177353951) is tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate is CC1Cc2nccc(-c3ccc(N(C)C(=O)OC(C)(C)C)nc3)c2C=C1[C@H](C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1.

What is the InChIKey of tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate?

The InChIKey is OTRWSTWBXZGGRM-VMRBHBNCSA-N. The full InChI is InChI=1S/C55H69FN10O5/c1-35-29-48-45(43(15-20-57-48)41-11-13-49(58-32-41)62(6)54(70)71-55(3,4)5)31-44(35)36(2)64-23-18-39(19-24-64)38-7-9-40(10-8-38)53(69)66-21-16-37(17-22-66)34-63-25-27-65(28-26-63)51-46(56)30-42(33-59-51)60-47-12-14-50(67)61-52(47)68/h7-11,13,15,20,30-33,35-37,39,47,60H,12,14,16-19,21-29,34H2,1-6H3,(H,61,67,68)/t35?,36-,47?/m0/s1.

What are the key properties of tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate?

tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 969.22 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[6-[(1S)-1-[4-[4-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]ethyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 177353951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).