tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C43H48Cl2N6O5 — CID 156822479

IUPACtert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(c4)CCCC5NC[C@@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C43H48Cl2N6O5/c1-43(2,3)56-42(54)51(24-29-16-19-37(53)49-29)23-26-14-17-34(50-41(26)55-4)33-12-7-11-32(39(33)45)31-10-6-9-30(38(31)44)27-20-25-8-5-13-35(40(25)47-21-27)46-22-28-15-18-36(52)48-28/h6-7,9-12,14,17,20-21,28-29,35,46H,5,8,13,15-16,18-19,22-24H2,1-4H3,(H,48,52)(H,49,53)/t28-,29-,35?/m0/s1
InChIKeyHISRYKVSFWRGQB-WPUZBLJWSA-N
MW799.80 g/mol
LogP8.05
Rot. Bonds11

About tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156822479) has the molecular formula C43H48Cl2N6O5 and a molecular weight of 799.80 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID156822479
Molecular FormulaC43H48Cl2N6O5
Molecular Weight799.80 g/mol
Exact Mass798.31
IUPAC Nametert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(c4)CCCC5NC[C@@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C43H48Cl2N6O5/c1-43(2,3)56-42(54)51(24-29-16-19-37(53)49-29)23-26-14-17-34(50-41(26)55-4)33-12-7-11-32(39(33)45)31-10-6-9-30(38(31)44)27-20-25-8-5-13-35(40(25)47-21-27)46-22-28-15-18-36(52)48-28/h6-7,9-12,14,17,20-21,28-29,35,46H,5,8,13,15-16,18-19,22-24H2,1-4H3,(H,48,52)(H,49,53)/t28-,29-,35?/m0/s1
InChIKeyHISRYKVSFWRGQB-WPUZBLJWSA-N
XLogP8.05
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.80
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 166693284
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156822526
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166515338
tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166515797
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696946
methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate
CID 166516735
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166516534
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 175900177
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696106
4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid
CID 168723341
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166693527
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 168723295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156822479) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(c4)CCCC5NC[C@@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is HISRYKVSFWRGQB-WPUZBLJWSA-N. The full InChI is InChI=1S/C43H48Cl2N6O5/c1-43(2,3)56-42(54)51(24-29-16-19-37(53)49-29)23-26-14-17-34(50-41(26)55-4)33-12-7-11-32(39(33)45)31-10-6-9-30(38(31)44)27-20-25-8-5-13-35(40(25)47-21-27)46-22-28-15-18-36(52)48-28/h6-7,9-12,14,17,20-21,28-29,35,46H,5,8,13,15-16,18-19,22-24H2,1-4H3,(H,48,52)(H,49,53)/t28-,29-,35?/m0/s1.
What are the key properties of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 799.80 g/mol, XLogP of 8.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156822479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).