4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C21H22ClN3O3 — CID 169023949

IUPAC4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1CC1c1ccc(Cl)cn1)CCO2
InChIInChI=1S/C21H22ClN3O3/c1-20(2)11-21(8-13(9-23)18(20)26)12-25(5-6-28-21)19(27)16-7-15(16)17-4-3-14(22)10-24-17/h3-4,8,10,15-16H,5-7,11-12H2,1-2H3
InChIKeyGHTQDFSJQQYUDF-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.89
Rot. Bonds2

About 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 169023949) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID169023949
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1CC1c1ccc(Cl)cn1)CCO2
InChIInChI=1S/C21H22ClN3O3/c1-20(2)11-21(8-13(9-23)18(20)26)12-25(5-6-28-21)19(27)16-7-15(16)17-4-3-14(22)10-24-17/h3-4,8,10,15-16H,5-7,11-12H2,1-2H3
InChIKeyGHTQDFSJQQYUDF-UHFFFAOYSA-N
XLogP2.89
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 169023949) is 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1CC1c1ccc(Cl)cn1)CCO2.
What is the InChIKey of 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is GHTQDFSJQQYUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-20(2)11-21(8-13(9-23)18(20)26)12-25(5-6-28-21)19(27)16-7-15(16)17-4-3-14(22)10-24-17/h3-4,8,10,15-16H,5-7,11-12H2,1-2H3.
What are the key properties of 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 399.88 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 169023949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).