5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile

C22H23ClN4O2 — CID 11223627

IUPAC5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile
SMILESCOCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C22H23ClN4O2/c1-14-8-20-21-15(6-7-26(20)18(12-28-2)13-29-3)11-27(22(21)25-14)19-5-4-17(23)9-16(19)10-24/h4-5,8-9,11,18H,6-7,12-13H2,1-3H3
InChIKeyKGRZFTNWJXLMEH-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.88
Rot. Bonds6

About 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile

5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile (PubChem CID 11223627) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile
PubChem CID11223627
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile
SMILESCOCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C22H23ClN4O2/c1-14-8-20-21-15(6-7-26(20)18(12-28-2)13-29-3)11-27(22(21)25-14)19-5-4-17(23)9-16(19)10-24/h4-5,8-9,11,18H,6-7,12-13H2,1-3H3
InChIKeyKGRZFTNWJXLMEH-UHFFFAOYSA-N
XLogP3.88
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10134352
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4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
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2-[[6-Chloro-2-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinazolin-4-yl]-methylamino]ethanol
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4-[6-Chloro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinazolin-4-yl]morpholine
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6-chloro-N,N-dimethyl-2-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinazolin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile (CID 11223627) is 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile is COCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23.
What is the InChIKey of 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile?
The InChIKey is KGRZFTNWJXLMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-14-8-20-21-15(6-7-26(20)18(12-28-2)13-29-3)11-27(22(21)25-14)19-5-4-17(23)9-16(19)10-24/h4-5,8-9,11,18H,6-7,12-13H2,1-3H3.
What are the key properties of 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile?
5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile has a molecular weight of 410.91 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[7-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile is sourced from PubChem (CID 11223627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).