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

C41H46Cl2N6O5 — CID 170696946

IUPACtert-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
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(CN(C)CCO)cn(C)c5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H46Cl2N6O5/c1-41(2,3)54-40(52)49(24-28-12-15-35(51)45-28)23-26-11-14-33(46-39(26)53-6)32-9-7-8-30(36(32)42)31-16-17-44-38(37(31)43)25-10-13-29-27(21-47(4)18-19-50)22-48(5)34(29)20-25/h7-11,13-14,16-17,20,22,28,50H,12,15,18-19,21,23-24H2,1-6H3,(H,45,51)/t28-/m0/s1
InChIKeyBAUGXTIICHJPEK-NDEPHWFRSA-N
MW773.76 g/mol
LogP7.72
Rot. Bonds12

About 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

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 (PubChem CID 170696946) has the molecular formula C41H46Cl2N6O5 and a molecular weight of 773.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170696946
Molecular FormulaC41H46Cl2N6O5
Molecular Weight773.76 g/mol
Exact Mass772.29
IUPAC Nametert-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
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(CN(C)CCO)cn(C)c5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H46Cl2N6O5/c1-41(2,3)54-40(52)49(24-28-12-15-35(51)45-28)23-26-11-14-33(46-39(26)53-6)32-9-7-8-30(36(32)42)31-16-17-44-38(37(31)43)25-10-13-29-27(21-47(4)18-19-50)22-48(5)34(29)20-25/h7-11,13-14,16-17,20,22,28,50H,12,15,18-19,21,23-24H2,1-6H3,(H,45,51)/t28-/m0/s1
InChIKeyBAUGXTIICHJPEK-NDEPHWFRSA-N
XLogP7.72
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.76
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[4-[(2S)-2-hydroxypropyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696536
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
tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696908
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
propan-2-yl 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-carboxylate
CID 174187188
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-[[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
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 170697192
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]imidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170697191
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindazol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696681
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 175802848
1-[[6-[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]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 174187563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(CN(C)CCO)cn(C)c5c4)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-[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?
The InChIKey is BAUGXTIICHJPEK-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H46Cl2N6O5/c1-41(2,3)54-40(52)49(24-28-12-15-35(51)45-28)23-26-11-14-33(46-39(26)53-6)32-9-7-8-30(36(32)42)31-16-17-44-38(37(31)43)25-10-13-29-27(21-47(4)18-19-50)22-48(5)34(29)20-25/h7-11,13-14,16-17,20,22,28,50H,12,15,18-19,21,23-24H2,1-6H3,(H,45,51)/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 773.76 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170696946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).