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

C37H46ClN5O4 — CID 167417877

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(C2CC(C#CC3=NC4CN(C5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C(=O)C4C=C3)C2)CC1
InChIInChI=1S/C37H46ClN5O4/c1-35(2,3)47-34(45)42-16-14-41(15-17-42)26-18-23(19-26)8-10-25-11-13-28-30(40-25)22-43(31(28)44)32-36(4,5)33(37(32,6)7)46-27-12-9-24(21-39)29(38)20-27/h9,11-13,20,23,26,28,30,32-33H,14-19,22H2,1-7H3
InChIKeyGLSUPIDJSNIBKL-UHFFFAOYSA-N
MW660.26 g/mol
LogP5.57
Rot. Bonds4

About 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

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 (PubChem CID 167417877) has the molecular formula C37H46ClN5O4 and a molecular weight of 660.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167417877
Molecular FormulaC37H46ClN5O4
Molecular Weight660.26 g/mol
Exact Mass659.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(C2CC(C#CC3=NC4CN(C5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C(=O)C4C=C3)C2)CC1
InChIInChI=1S/C37H46ClN5O4/c1-35(2,3)47-34(45)42-16-14-41(15-17-42)26-18-23(19-26)8-10-25-11-13-28-30(40-25)22-43(31(28)44)32-36(4,5)33(37(32,6)7)46-27-12-9-24(21-39)29(38)20-27/h9,11-13,20,23,26,28,30,32-33H,14-19,22H2,1-7H3
InChIKeyGLSUPIDJSNIBKL-UHFFFAOYSA-N
XLogP5.57
TPSA98.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate
CID 166981161
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
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
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
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-[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
2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one
CID 167417217
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
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate
CID 163732055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(C2CC(C#CC3=NC4CN(C5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C(=O)C4C=C3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is GLSUPIDJSNIBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O4/c1-35(2,3)47-34(45)42-16-14-41(15-17-42)26-18-23(19-26)8-10-25-11-13-28-30(40-25)22-43(31(28)44)32-36(4,5)33(37(32,6)7)46-27-12-9-24(21-39)29(38)20-27/h9,11-13,20,23,26,28,30,32-33H,14-19,22H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 660.26 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167417877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).