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

C37H44ClN5O4 — CID 167418000

IUPACtert-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
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CCN(C(=O)OC(C)(C)C)CC6)C5)ccc4C3=O)C2(C)C)cc1Cl
InChIInChI=1S/C37H44ClN5O4/c1-35(2,3)47-34(45)41-17-15-25(16-18-41)42-20-23(21-42)9-10-24-11-13-27-30(40-24)22-43(31(27)44)32-36(4,5)33(37(32,6)7)46-26-12-14-29(39-8)28(38)19-26/h11-14,19,23,25,32-33H,15-18,20-22H2,1-7H3
InChIKeyNQAKYMNQXFLQBP-UHFFFAOYSA-N
MW658.24 g/mol
LogP6.81
Rot. Bonds4

About 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

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 (PubChem CID 167418000) has the molecular formula C37H44ClN5O4 and a molecular weight of 658.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167418000
Molecular FormulaC37H44ClN5O4
Molecular Weight658.24 g/mol
Exact Mass657.31
IUPAC Nametert-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
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CCN(C(=O)OC(C)(C)C)CC6)C5)ccc4C3=O)C2(C)C)cc1Cl
InChIInChI=1S/C37H44ClN5O4/c1-35(2,3)47-34(45)41-17-15-25(16-18-41)42-20-23(21-42)9-10-24-11-13-27-30(40-24)22-43(31(27)44)32-36(4,5)33(37(32,6)7)46-26-12-14-29(39-8)28(38)19-26/h11-14,19,23,25,32-33H,15-18,20-22H2,1-7H3
InChIKeyNQAKYMNQXFLQBP-UHFFFAOYSA-N
XLogP6.81
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.24
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167417716
tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate
CID 167417556
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
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
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
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-[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
5-[4-[[4-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylbut-3-yn-2-yl]amino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 167417684
5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
CID 167417384
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
3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
CID 167417560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CCN(C(=O)OC(C)(C)C)CC6)C5)ccc4C3=O)C2(C)C)cc1Cl.
What is the InChIKey of 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?
The InChIKey is NQAKYMNQXFLQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN5O4/c1-35(2,3)47-34(45)41-17-15-25(16-18-41)42-20-23(21-42)9-10-24-11-13-27-30(40-24)22-43(31(27)44)32-36(4,5)33(37(32,6)7)46-26-12-14-29(39-8)28(38)19-26/h11-14,19,23,25,32-33H,15-18,20-22H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 658.24 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167418000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).