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

C22H23ClN4O — CID 11749772

IUPAC5-chloro-2-[7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile
SMILESCCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C22H23ClN4O/c1-4-18(13-28-3)26-8-7-15-12-27(19-6-5-17(23)10-16(19)11-24)22-21(15)20(26)9-14(2)25-22/h5-6,9-10,12,18H,4,7-8,13H2,1-3H3
InChIKeyWVEIWUCAVNCPIV-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.65
Rot. Bonds5

About 5-chloro-2-[7-(1-methoxybutan-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-methoxybutan-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 11749772) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-chloro-2-[7-(1-methoxybutan-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-methoxybutan-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 CID11749772
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name5-chloro-2-[7-(1-methoxybutan-2-yl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl]benzonitrile
SMILESCCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C22H23ClN4O/c1-4-18(13-28-3)26-8-7-15-12-27(19-6-5-17(23)10-16(19)11-24)22-21(15)20(26)9-14(2)25-22/h5-6,9-10,12,18H,4,7-8,13H2,1-3H3
InChIKeyWVEIWUCAVNCPIV-UHFFFAOYSA-N
XLogP4.65
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[7-(1-methoxybutan-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-methoxybutan-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 11749772) is 5-chloro-2-[7-(1-methoxybutan-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-methoxybutan-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-methoxybutan-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 CCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23.
What is the InChIKey of 5-chloro-2-[7-(1-methoxybutan-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 WVEIWUCAVNCPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-4-18(13-28-3)26-8-7-15-12-27(19-6-5-17(23)10-16(19)11-24)22-21(15)20(26)9-14(2)25-22/h5-6,9-10,12,18H,4,7-8,13H2,1-3H3.
What are the key properties of 5-chloro-2-[7-(1-methoxybutan-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-methoxybutan-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 394.91 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[7-(1-methoxybutan-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 11749772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).