2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol

C21H26N4O — CID 53380460

IUPAC2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol
SMILESCc1cnc2c(n1)c1c(n2C)C(CC(C)(O)c2ccccc2)CN(C)C1
InChIInChI=1S/C21H26N4O/c1-14-11-22-20-18(23-14)17-13-24(3)12-15(19(17)25(20)4)10-21(2,26)16-8-6-5-7-9-16/h5-9,11,15,26H,10,12-13H2,1-4H3
InChIKeyAFHVJFJPXOLZHD-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.10
Rot. Bonds3

About 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol

2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol (PubChem CID 53380460) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol.

Molecular Properties

Compound Name2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol
PubChem CID53380460
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol
SMILESCc1cnc2c(n1)c1c(n2C)C(CC(C)(O)c2ccccc2)CN(C)C1
InChIInChI=1S/C21H26N4O/c1-14-11-22-20-18(23-14)17-13-24(3)12-15(19(17)25(20)4)10-21(2,26)16-8-6-5-7-9-16/h5-9,11,15,26H,10,12-13H2,1-4H3
InChIKeyAFHVJFJPXOLZHD-UHFFFAOYSA-N
XLogP3.10
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol?
The IUPAC name of 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol (CID 53380460) is 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol.
What is the SMILES notation for 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol?
The canonical SMILES for 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol is Cc1cnc2c(n1)c1c(n2C)C(CC(C)(O)c2ccccc2)CN(C)C1.
What is the InChIKey of 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol?
The InChIKey is AFHVJFJPXOLZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-14-11-22-20-18(23-14)17-13-24(3)12-15(19(17)25(20)4)10-21(2,26)16-8-6-5-7-9-16/h5-9,11,15,26H,10,12-13H2,1-4H3.
What are the key properties of 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol?
2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol has a molecular weight of 350.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(4,8,12-trimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-10-yl)propan-2-ol is sourced from PubChem (CID 53380460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).