3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one

C21H20Cl2N4O2 — CID 167417560

IUPAC3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(Cl)cnc4C3=O)C2(C)C)cc1Cl
InChIInChI=1S/C21H20Cl2N4O2/c1-20(2)18(27-10-14-16(17(27)28)25-9-15(23)26-14)21(3,4)19(20)29-11-6-7-13(24-5)12(22)8-11/h6-9,18-19H,10H2,1-4H3
InChIKeyGYAVWWWUXOBPPM-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.17
Rot. Bonds3

About 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one

3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one (PubChem CID 167417560) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one.

Molecular Properties

Compound Name3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
PubChem CID167417560
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(Cl)cnc4C3=O)C2(C)C)cc1Cl
InChIInChI=1S/C21H20Cl2N4O2/c1-20(2)18(27-10-14-16(17(27)28)25-9-15(23)26-14)21(3,4)19(20)29-11-6-7-13(24-5)12(22)8-11/h6-9,18-19H,10H2,1-4H3
InChIKeyGYAVWWWUXOBPPM-UHFFFAOYSA-N
XLogP5.17
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
CID 167417384
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
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
2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 162438658
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
6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 167417828
3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 169022607
2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid
CID 167417478
4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate
CID 167417682
5-[3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-fluoro-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022833
3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 169022736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one?
The IUPAC name of 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one (CID 167417560) is 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one.
What is the SMILES notation for 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one?
The canonical SMILES for 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(Cl)cnc4C3=O)C2(C)C)cc1Cl.
What is the InChIKey of 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one?
The InChIKey is GYAVWWWUXOBPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-20(2)18(27-10-14-16(17(27)28)25-9-15(23)26-14)21(3,4)19(20)29-11-6-7-13(24-5)12(22)8-11/h6-9,18-19H,10H2,1-4H3.
What are the key properties of 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one?
3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one has a molecular weight of 431.32 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one is sourced from PubChem (CID 167417560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).