tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate

C59H72F3N10O5+ — CID 177355204

IUPACtert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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)N3CCC(/C=[N+]4\CCC(N5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)C(F)(F)C4)CC3)cc2)CC1
InChIInChI=1S/C59H71F3N10O5/c1-38-31-50-47(46(15-21-63-50)43-9-13-53(64-34-43)66-57(76)77-58(2,3)4)32-44(38)36-68-22-18-41(19-23-68)40-5-7-42(8-6-40)56(75)72-25-16-39(17-26-72)35-69-24-20-52(59(61,62)37-69)71-29-27-70(28-30-71)51-12-10-45(33-48(51)60)65-49-11-14-54(73)67-55(49)74/h5-10,12-13,15,21,32-35,38-39,41,49,52,65H,11,14,16-20,22-31,36-37H2,1-4H3,(H-,63,64,66,67,73,74,76)/p+1/b69-35+
InChIKeyPGHNQZROOPBFQU-ZMOBOOQNSA-O
MW1058.28 g/mol
LogP8.47
Rot. Bonds11

About tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate (PubChem CID 177355204) has the molecular formula C59H72F3N10O5+ and a molecular weight of 1058.28 g/mol. Its IUPAC name is tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate
PubChem CID177355204
Molecular FormulaC59H72F3N10O5+
Molecular Weight1058.28 g/mol
Exact Mass1057.56
IUPAC Nametert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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)N3CCC(/C=[N+]4\CCC(N5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)C(F)(F)C4)CC3)cc2)CC1
InChIInChI=1S/C59H71F3N10O5/c1-38-31-50-47(46(15-21-63-50)43-9-13-53(64-34-43)66-57(76)77-58(2,3)4)32-44(38)36-68-22-18-41(19-23-68)40-5-7-42(8-6-40)56(75)72-25-16-39(17-26-72)35-69-24-20-52(59(61,62)37-69)71-29-27-70(28-30-71)51-12-10-45(33-48(51)60)65-49-11-14-54(73)67-55(49)74/h5-10,12-13,15,21,32-35,38-39,41,49,52,65H,11,14,16-20,22-31,36-37H2,1-4H3,(H-,63,64,66,67,73,74,76)/p+1/b69-35+
InChIKeyPGHNQZROOPBFQU-ZMOBOOQNSA-O
XLogP8.47
TPSA155.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.28
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate (CID 177355204) is tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]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)N3CCC(/C=[N+]4\CCC(N5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)C(F)(F)C4)CC3)cc2)CC1.
What is the InChIKey of tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate?
The InChIKey is PGHNQZROOPBFQU-ZMOBOOQNSA-O. The full InChI is InChI=1S/C59H71F3N10O5/c1-38-31-50-47(46(15-21-63-50)43-9-13-53(64-34-43)66-57(76)77-58(2,3)4)32-44(38)36-68-22-18-41(19-23-68)40-5-7-42(8-6-40)56(75)72-25-16-39(17-26-72)35-69-24-20-52(59(61,62)37-69)71-29-27-70(28-30-71)51-12-10-45(33-48(51)60)65-49-11-14-54(73)67-55(49)74/h5-10,12-13,15,21,32-35,38-39,41,49,52,65H,11,14,16-20,22-31,36-37H2,1-4H3,(H-,63,64,66,67,73,74,76)/p+1/b69-35+.
What are the key properties of tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[6-[[4-[4-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 1058.28 g/mol, XLogP of 8.47, 11 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-[4-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-ium-1-ylidene]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-7-methyl-7,8-dihydroquinolin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 177355204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).