tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate

C56H69FN8O5 — CID 177353738

IUPACtert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate
SMILESCC1Cc2nccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c2C=C1CN1CCC(c2ccc(C(=O)CC3CCC(CN4CCC(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
InChIInChI=1S/C56H69FN8O5/c1-35-27-49-46(45(17-22-58-49)42-13-15-51(59-31-42)62-55(69)70-56(2,3)4)29-43(35)34-65-23-18-39(19-24-65)38-9-11-40(12-10-38)50(66)28-36-5-7-37(8-6-36)33-64-25-20-41(21-26-64)53-47(57)30-44(32-60-53)61-48-14-16-52(67)63-54(48)68/h9-13,15,17,22,29-32,35-37,39,41,48,61H,5-8,14,16,18-21,23-28,33-34H2,1-4H3,(H,59,62,69)(H,63,67,68)
InChIKeyNBOHXBLRMINPEN-UHFFFAOYSA-N
MW953.22 g/mol
LogP9.96
Rot. Bonds13

About tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate (PubChem CID 177353738) has the molecular formula C56H69FN8O5 and a molecular weight of 953.22 g/mol. Its IUPAC name is tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate
PubChem CID177353738
Molecular FormulaC56H69FN8O5
Molecular Weight953.22 g/mol
Exact Mass952.54
IUPAC Nametert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate
SMILESCC1Cc2nccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c2C=C1CN1CCC(c2ccc(C(=O)CC3CCC(CN4CCC(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
InChIInChI=1S/C56H69FN8O5/c1-35-27-49-46(45(17-22-58-49)42-13-15-51(59-31-42)62-55(69)70-56(2,3)4)29-43(35)34-65-23-18-39(19-24-65)38-9-11-40(12-10-38)50(66)28-36-5-7-37(8-6-36)33-64-25-20-41(21-26-64)53-47(57)30-44(32-60-53)61-48-14-16-52(67)63-54(48)68/h9-13,15,17,22,29-32,35-37,39,41,48,61H,5-8,14,16,18-21,23-28,33-34H2,1-4H3,(H,59,62,69)(H,63,67,68)
InChIKeyNBOHXBLRMINPEN-UHFFFAOYSA-N
XLogP9.96
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.22
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate (CID 177353738) is tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate is CC1Cc2nccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c2C=C1CN1CCC(c2ccc(C(=O)CC3CCC(CN4CCC(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1.
What is the InChIKey of tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate?
The InChIKey is NBOHXBLRMINPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69FN8O5/c1-35-27-49-46(45(17-22-58-49)42-13-15-51(59-31-42)62-55(69)70-56(2,3)4)29-43(35)34-65-23-18-39(19-24-65)38-9-11-40(12-10-38)50(66)28-36-5-7-37(8-6-36)33-64-25-20-41(21-26-64)53-47(57)30-44(32-60-53)61-48-14-16-52(67)63-54(48)68/h9-13,15,17,22,29-32,35-37,39,41,48,61H,5-8,14,16,18-21,23-28,33-34H2,1-4H3,(H,59,62,69)(H,63,67,68).
What are the key properties of tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 953.22 g/mol, XLogP of 9.96, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-[[4-[4-[2-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-1-yl]methyl]cyclohexyl]acetyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 177353738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).