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

C20H21N3O — CID 53247499

IUPAC2-[4-(3-ethyl-1,5,7-triazatricyclo[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]c2ncc3cccn3c12
InChIInChI=1S/C20H21N3O/c1-4-16-17(13-7-9-14(10-8-13)20(2,3)24)22-19-18(16)23-11-5-6-15(23)12-21-19/h5-12,22,24H,4H2,1-3H3
InChIKeyWBEJDQSOBPZWTI-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.27
Rot. Bonds3

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

2-[4-(3-ethyl-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol (PubChem CID 53247499) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[4-(3-ethyl-1,5,7-triazatricyclo[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-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol
PubChem CID53247499
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[4-(3-ethyl-1,5,7-triazatricyclo[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]c2ncc3cccn3c12
InChIInChI=1S/C20H21N3O/c1-4-16-17(13-7-9-14(10-8-13)20(2,3)24)22-19-18(16)23-11-5-6-15(23)12-21-19/h5-12,22,24H,4H2,1-3H3
InChIKeyWBEJDQSOBPZWTI-UHFFFAOYSA-N
XLogP4.27
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-ethyl-1,5,7-triazatricyclo[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-1,5,7-triazatricyclo[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-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol (CID 53247499) is 2-[4-(3-ethyl-1,5,7-triazatricyclo[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-1,5,7-triazatricyclo[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-1,5,7-triazatricyclo[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]c2ncc3cccn3c12.
What is the InChIKey of 2-[4-(3-ethyl-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol?
The InChIKey is WBEJDQSOBPZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-4-16-17(13-7-9-14(10-8-13)20(2,3)24)22-19-18(16)23-11-5-6-15(23)12-21-19/h5-12,22,24H,4H2,1-3H3.
What are the key properties of 2-[4-(3-ethyl-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol?
2-[4-(3-ethyl-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol has a molecular weight of 319.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]propan-2-ol is sourced from PubChem (CID 53247499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).