2-[4-[12-(cyclohexylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C24H28N4O — CID 58382010

IUPAC2-[4-[12-(cyclohexylmethyl)-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(-c2nc(CC3CCCCC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C24H28N4O/c1-24(2,29)18-10-8-17(9-11-18)22-20-15-26-23-19(12-13-25-23)28(20)21(27-22)14-16-6-4-3-5-7-16/h8-13,15-16,25,29H,3-7,14H2,1-2H3
InChIKeySGKPMBISOZGTND-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.23
Rot. Bonds4

About 2-[4-[12-(cyclohexylmethyl)-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-[12-(cyclohexylmethyl)-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 58382010) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[4-[12-(cyclohexylmethyl)-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-[12-(cyclohexylmethyl)-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 CID58382010
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-[4-[12-(cyclohexylmethyl)-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(-c2nc(CC3CCCCC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C24H28N4O/c1-24(2,29)18-10-8-17(9-11-18)22-20-15-26-23-19(12-13-25-23)28(20)21(27-22)14-16-6-4-3-5-7-16/h8-13,15-16,25,29H,3-7,14H2,1-2H3
InChIKeySGKPMBISOZGTND-UHFFFAOYSA-N
XLogP5.23
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[12-(cyclohexylmethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-(cyclohexylmethyl)-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-[12-(cyclohexylmethyl)-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 58382010) is 2-[4-[12-(cyclohexylmethyl)-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-[12-(cyclohexylmethyl)-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-[12-(cyclohexylmethyl)-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(-c2nc(CC3CCCCC3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 2-[4-[12-(cyclohexylmethyl)-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 SGKPMBISOZGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(2,29)18-10-8-17(9-11-18)22-20-15-26-23-19(12-13-25-23)28(20)21(27-22)14-16-6-4-3-5-7-16/h8-13,15-16,25,29H,3-7,14H2,1-2H3.
What are the key properties of 2-[4-[12-(cyclohexylmethyl)-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-[12-(cyclohexylmethyl)-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 388.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-(cyclohexylmethyl)-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 58382010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).