tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate

C71H74N8O14 — CID 145224018

IUPACtert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCN(CCc3cnc4cc(-c5ccc(C(=O)NC6CCN(C(=O)OC(C)(C)C)CC6O)cc5OC)oc4c3-c3ccc(OC4CCOCC4)c(C#N)c3)CC2O)ccc1-c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1
InChIInChI=1S/C71H74N8O14/c1-71(2,3)93-70(84)79-25-17-54(58(81)40-79)77-69(83)44-7-11-52(62(33-44)86-5)64-35-56-67(92-64)65(42-9-13-60(47(31-42)37-73)90-49-20-28-88-29-21-49)45(38-75-56)15-23-78-24-16-53(57(80)39-78)76-68(82)43-6-10-51(61(32-43)85-4)63-34-55-66(91-63)50(14-22-74-55)41-8-12-59(46(30-41)36-72)89-48-18-26-87-27-19-48/h6-14,22,30-35,38,48-49,53-54,57-58,80-81H,15-21,23-29,39-40H2,1-5H3,(H,76,82)(H,77,83)
InChIKeyGVAKVMYHLYZFJQ-UHFFFAOYSA-N
MW1263.41 g/mol
LogP10.02
Rot. Bonds17

About tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate (PubChem CID 145224018) has the molecular formula C71H74N8O14 and a molecular weight of 1263.41 g/mol. Its IUPAC name is tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate
PubChem CID145224018
Molecular FormulaC71H74N8O14
Molecular Weight1263.41 g/mol
Exact Mass1262.53
IUPAC Nametert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCN(CCc3cnc4cc(-c5ccc(C(=O)NC6CCN(C(=O)OC(C)(C)C)CC6O)cc5OC)oc4c3-c3ccc(OC4CCOCC4)c(C#N)c3)CC2O)ccc1-c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1
InChIInChI=1S/C71H74N8O14/c1-71(2,3)93-70(84)79-25-17-54(58(81)40-79)77-69(83)44-7-11-52(62(33-44)86-5)64-35-56-67(92-64)65(42-9-13-60(47(31-42)37-73)90-49-20-28-88-29-21-49)45(38-75-56)15-23-78-24-16-53(57(80)39-78)76-68(82)43-6-10-51(61(32-43)85-4)63-34-55-66(91-63)50(14-22-74-55)41-8-12-59(46(30-41)36-72)89-48-18-26-87-27-19-48/h6-14,22,30-35,38,48-49,53-54,57-58,80-81H,15-21,23-29,39-40H2,1-5H3,(H,76,82)(H,77,83)
InChIKeyGVAKVMYHLYZFJQ-UHFFFAOYSA-N
XLogP10.02
TPSA286.46 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.41
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]benzamide
CID 71679026
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
CID 71679194
5-[2-[2-Fluoro-4-(piperazine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 89738922
N-(2-aminopropyl)-4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 89738951
6-[7-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N,N-dimethylpyridine-3-carboxamide
CID 124155941
Tert-butyl 4-[2-cyano-4-[2-[4-(dimethylcarbamoyl)-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 124155981
4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]-6-fluorofuro[3,2-b]pyridin-2-yl]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide
CID 124155989
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile
CID 124155998
2-(3-Fluoropyrrolidin-1-yl)-5-[2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile
CID 124155999
6-[7-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]-6-fluorofuro[3,2-b]pyridin-2-yl]-N-(2-hydroxyethyl)-5-methoxy-N-methylpyridine-3-carboxamide
CID 124156020
4-[7-[3-cyano-5-fluoro-4-(4-oxaspiro[2.5]octan-7-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide
CID 124156021
4-[7-[3-cyano-4-[(3S,4R)-3-fluoropiperidin-4-yl]oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide
CID 124156027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate (CID 145224018) is tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate is COc1cc(C(=O)NC2CCN(CCc3cnc4cc(-c5ccc(C(=O)NC6CCN(C(=O)OC(C)(C)C)CC6O)cc5OC)oc4c3-c3ccc(OC4CCOCC4)c(C#N)c3)CC2O)ccc1-c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.
What is the InChIKey of tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is GVAKVMYHLYZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74N8O14/c1-71(2,3)93-70(84)79-25-17-54(58(81)40-79)77-69(83)44-7-11-52(62(33-44)86-5)64-35-56-67(92-64)65(42-9-13-60(47(31-42)37-73)90-49-20-28-88-29-21-49)45(38-75-56)15-23-78-24-16-53(57(80)39-78)76-68(82)43-6-10-51(61(32-43)85-4)63-34-55-66(91-63)50(14-22-74-55)41-8-12-59(46(30-41)36-72)89-48-18-26-87-27-19-48/h6-14,22,30-35,38,48-49,53-54,57-58,80-81H,15-21,23-29,39-40H2,1-5H3,(H,76,82)(H,77,83).
What are the key properties of tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 1263.41 g/mol, XLogP of 10.02, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-[2-[4-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidin-1-yl]ethyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 145224018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).