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

C44H51Cl2N5O6 — CID 170697202

IUPACtert-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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(COC2)C1
InChIInChI=1S/C44H51Cl2N5O6/c1-27(52)50-18-15-32(16-19-50)51(42(53)57-43(2,3)4)24-30-12-13-36(49-41(30)55-6)35-9-7-8-33(38(35)45)34-14-17-47-40(39(34)46)28-10-11-29(37(20-28)54-5)23-48-31-21-44(22-31)25-56-26-44/h7-14,17,20,31-32,48H,15-16,18-19,21-26H2,1-6H3
InChIKeyYXOPWAFNIRRYSF-UHFFFAOYSA-N
MW816.83 g/mol
LogP8.82
Rot. Bonds11

About 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

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 (PubChem CID 170697202) has the molecular formula C44H51Cl2N5O6 and a molecular weight of 816.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170697202
Molecular FormulaC44H51Cl2N5O6
Molecular Weight816.83 g/mol
Exact Mass815.32
IUPAC Nametert-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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(COC2)C1
InChIInChI=1S/C44H51Cl2N5O6/c1-27(52)50-18-15-32(16-19-50)51(42(53)57-43(2,3)4)24-30-12-13-36(49-41(30)55-6)35-9-7-8-33(38(35)45)34-14-17-47-40(39(34)46)28-10-11-29(37(20-28)54-5)23-48-31-21-44(22-31)25-56-26-44/h7-14,17,20,31-32,48H,15-16,18-19,21-26H2,1-6H3
InChIKeyYXOPWAFNIRRYSF-UHFFFAOYSA-N
XLogP8.82
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.83
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 175802879
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-[6-[[4-[4-[3-[5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 170697257
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-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
N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
CID 170697375
(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
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
(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
CID 174186981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CC2(COC2)C1.
What is the InChIKey of 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?
The InChIKey is YXOPWAFNIRRYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51Cl2N5O6/c1-27(52)50-18-15-32(16-19-50)51(42(53)57-43(2,3)4)24-30-12-13-36(49-41(30)55-6)35-9-7-8-33(38(35)45)34-14-17-47-40(39(34)46)28-10-11-29(37(20-28)54-5)23-48-31-21-44(22-31)25-56-26-44/h7-14,17,20,31-32,48H,15-16,18-19,21-26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 816.83 g/mol, XLogP of 8.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-methoxy-4-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 170697202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).