tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C42H52ClN5O4 — CID 155219285

IUPACtert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C3CCC(C#Cc4ccc5c(n4)CN(C4C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C4(C)C)C5=O)CC3)CC2)C1
InChIInChI=1S/C42H52ClN5O4/c1-39(2,3)52-38(50)47-25-42(26-47)18-20-46(21-19-42)30-14-9-27(10-15-30)8-12-29-13-17-32-34(45-29)24-48(35(32)49)36-40(4,5)37(41(36,6)7)51-31-16-11-28(23-44)33(43)22-31/h11,13,16-17,22,27,30,36-37H,9-10,14-15,18-21,24-26H2,1-7H3
InChIKeyTUJOESXHTDMGRY-UHFFFAOYSA-N
MW726.36 g/mol
LogP7.69
Rot. Bonds4

About tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 155219285) has the molecular formula C42H52ClN5O4 and a molecular weight of 726.36 g/mol. Its IUPAC name is tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID155219285
Molecular FormulaC42H52ClN5O4
Molecular Weight726.36 g/mol
Exact Mass725.37
IUPAC Nametert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C3CCC(C#Cc4ccc5c(n4)CN(C4C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C4(C)C)C5=O)CC3)CC2)C1
InChIInChI=1S/C42H52ClN5O4/c1-39(2,3)52-38(50)47-25-42(26-47)18-20-46(21-19-42)30-14-9-27(10-15-30)8-12-29-13-17-32-34(45-29)24-48(35(32)49)36-40(4,5)37(41(36,6)7)51-31-16-11-28(23-44)33(43)22-31/h11,13,16-17,22,27,30,36-37H,9-10,14-15,18-21,24-26H2,1-7H3
InChIKeyTUJOESXHTDMGRY-UHFFFAOYSA-N
XLogP7.69
TPSA99.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.36
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155219107
2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155219455
tert-butyl 4-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]piperidine-1-carboxylate
CID 167418000
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155218973
tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate
CID 167417881
2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 155218643
4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 155219349
2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 166981002
tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate
CID 163703764
2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 155218630
tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate
CID 155218974
tert-butyl 4-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclobutyl]piperazine-1-carboxylate
CID 167417877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 155219285) is tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C3CCC(C#Cc4ccc5c(n4)CN(C4C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C4(C)C)C5=O)CC3)CC2)C1.
What is the InChIKey of tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is TUJOESXHTDMGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52ClN5O4/c1-39(2,3)52-38(50)47-25-42(26-47)18-20-46(21-19-42)30-14-9-27(10-15-30)8-12-29-13-17-32-34(45-29)24-48(35(32)49)36-40(4,5)37(41(36,6)7)51-31-16-11-28(23-44)33(43)22-31/h11,13,16-17,22,27,30,36-37H,9-10,14-15,18-21,24-26H2,1-7H3.
What are the key properties of tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 726.36 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155219285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).