2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C23H24N4O — CID 58381996

IUPAC2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ncn3c2cnc2[nH]cc(C4=CCCCC4)c23)cc1
InChIInChI=1S/C23H24N4O/c1-23(2,28)17-10-8-16(9-11-17)20-19-13-25-22-21(27(19)14-26-20)18(12-24-22)15-6-4-3-5-7-15/h6,8-14,24,28H,3-5,7H2,1-2H3
InChIKeyLLXJZLODRAEEEC-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.06
Rot. Bonds3

About 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 58381996) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID58381996
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ncn3c2cnc2[nH]cc(C4=CCCCC4)c23)cc1
InChIInChI=1S/C23H24N4O/c1-23(2,28)17-10-8-16(9-11-17)20-19-13-25-22-21(27(19)14-26-20)18(12-24-22)15-6-4-3-5-7-15/h6,8-14,24,28H,3-5,7H2,1-2H3
InChIKeyLLXJZLODRAEEEC-UHFFFAOYSA-N
XLogP5.06
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 58381996) is 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ncn3c2cnc2[nH]cc(C4=CCCCC4)c23)cc1.
What is the InChIKey of 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is LLXJZLODRAEEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-23(2,28)17-10-8-16(9-11-17)20-19-13-25-22-21(27(19)14-26-20)18(12-24-22)15-6-4-3-5-7-15/h6,8-14,24,28H,3-5,7H2,1-2H3.
What are the key properties of 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 372.47 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(cyclohexen-1-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58381996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).