3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C22H26N4O2 — CID 2768300

IUPAC3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C2CCCC2)cc1OC
InChIInChI=1S/C22H26N4O2/c1-14-17-10-11-25(16-6-4-5-7-16)22(17)26-21(24-14)18(13-23-26)15-8-9-19(27-2)20(12-15)28-3/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChIKeyPBRXGIPKCNKKIB-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.03
Rot. Bonds4

About 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 2768300) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID2768300
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C2CCCC2)cc1OC
InChIInChI=1S/C22H26N4O2/c1-14-17-10-11-25(16-6-4-5-7-16)22(17)26-21(24-14)18(13-23-26)15-8-9-19(27-2)20(12-15)28-3/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChIKeyPBRXGIPKCNKKIB-UHFFFAOYSA-N
XLogP4.03
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 2768300) is 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is COc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C2CCCC2)cc1OC.
What is the InChIKey of 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is PBRXGIPKCNKKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-17-10-11-25(16-6-4-5-7-16)22(17)26-21(24-14)18(13-23-26)15-8-9-19(27-2)20(12-15)28-3/h8-9,12-13,16H,4-7,10-11H2,1-3H3.
What are the key properties of 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 378.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-10-(3,4-dimethoxyphenyl)-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 2768300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).