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

C20H24N4O2 — CID 2768305

IUPAC10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C(C)C)cc1OC
InChIInChI=1S/C20H24N4O2/c1-12(2)23-9-8-15-13(3)22-19-16(11-21-24(19)20(15)23)14-6-7-17(25-4)18(10-14)26-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyPBRFAGJFANWMDB-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.49
Rot. Bonds4

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

10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 2768305) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID2768305
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C(C)C)cc1OC
InChIInChI=1S/C20H24N4O2/c1-12(2)23-9-8-15-13(3)22-19-16(11-21-24(19)20(15)23)14-6-7-17(25-4)18(10-14)26-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyPBRFAGJFANWMDB-UHFFFAOYSA-N
XLogP3.49
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 2768305) is 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is COc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C(C)C)cc1OC.
What is the InChIKey of 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is PBRFAGJFANWMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12(2)23-9-8-15-13(3)22-19-16(11-21-24(19)20(15)23)14-6-7-17(25-4)18(10-14)26-5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 352.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethoxyphenyl)-7-methyl-3-propan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 2768305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).