2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol

C20H22N4O — CID 58381966

IUPAC2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol
SMILESCCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2ncc3cnc(C)n3c12
InChIInChI=1S/C20H22N4O/c1-5-16-17(13-6-8-14(9-7-13)20(3,4)25)23-19-18(16)24-12(2)21-10-15(24)11-22-19/h6-11,23,25H,5H2,1-4H3
InChIKeyDJGVIZGMNPFTJB-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.98
Rot. Bonds3

About 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol

2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol (PubChem CID 58381966) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol
PubChem CID58381966
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol
SMILESCCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2ncc3cnc(C)n3c12
InChIInChI=1S/C20H22N4O/c1-5-16-17(13-6-8-14(9-7-13)20(3,4)25)23-19-18(16)24-12(2)21-10-15(24)11-22-19/h6-11,23,25H,5H2,1-4H3
InChIKeyDJGVIZGMNPFTJB-UHFFFAOYSA-N
XLogP3.98
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol (CID 58381966) is 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol is CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2ncc3cnc(C)n3c12.
What is the InChIKey of 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol?
The InChIKey is DJGVIZGMNPFTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-5-16-17(13-6-8-14(9-7-13)20(3,4)25)23-19-18(16)24-12(2)21-10-15(24)11-22-19/h6-11,23,25H,5H2,1-4H3.
What are the key properties of 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol?
2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol has a molecular weight of 334.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol is sourced from PubChem (CID 58381966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).