tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate

C82H96Cl4F2N10O10 — CID 175802879

IUPACtert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF.COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF
InChIInChI=1S/2C41H48Cl2FN5O5/c2*1-26(50)48-21-16-30(17-22-48)49(40(51)54-41(2,3)4)25-29-13-14-34(47-39(29)53-6)33-10-7-9-31(36(33)42)32-15-20-46-38(37(32)43)27-11-12-28(35(23-27)52-5)24-45-19-8-18-44/h2*7,9-15,20,23,30,45H,8,16-19,21-22,24-25H2,1-6H3
InChIKeyMIXSCMIVTGUDIL-UHFFFAOYSA-N
MW1561.54 g/mol
LogP18.00
Rot. Bonds26

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate (PubChem CID 175802879) has the molecular formula C82H96Cl4F2N10O10 and a molecular weight of 1561.54 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
PubChem CID175802879
Molecular FormulaC82H96Cl4F2N10O10
Molecular Weight1561.54 g/mol
Exact Mass1558.60
IUPAC Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF.COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF
InChIInChI=1S/2C41H48Cl2FN5O5/c2*1-26(50)48-21-16-30(17-22-48)49(40(51)54-41(2,3)4)25-29-13-14-34(47-39(29)53-6)33-10-7-9-31(36(33)42)32-15-20-46-38(37(32)43)27-11-12-28(35(23-27)52-5)24-45-19-8-18-44/h2*7,9-15,20,23,30,45H,8,16-19,21-22,24-25H2,1-6H3
InChIKeyMIXSCMIVTGUDIL-UHFFFAOYSA-N
XLogP18.00
TPSA212.24 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.54
LogP ≤ 518.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 170696487
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 170697202
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815645
1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170696313
1-[(3R)-3-[[4-[4-[3-[5-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170697506
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170697735
(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[4-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
CID 174187329
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-(2-formyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate;tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[2-[[2-hydroxyethyl(methyl)amino]methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 175802803
tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
CID 171816202
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815706
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174187235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate (CID 175802879) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF.COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF.
What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
The InChIKey is MIXSCMIVTGUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H48Cl2FN5O5/c2*1-26(50)48-21-16-30(17-22-48)49(40(51)54-41(2,3)4)25-29-13-14-34(47-39(29)53-6)33-10-7-9-31(36(33)42)32-15-20-46-38(37(32)43)27-11-12-28(35(23-27)52-5)24-45-19-8-18-44/h2*7,9-15,20,23,30,45H,8,16-19,21-22,24-25H2,1-6H3.
What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate has a molecular weight of 1561.54 g/mol, XLogP of 18.00, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 175802879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).