2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

C18H19N5O2 — CID 135575618

IUPAC2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESCc1c(C)n(CCCO)c2ncn3nc(-c4ccccc4O)nc3c12
InChIInChI=1S/C18H19N5O2/c1-11-12(2)22(8-5-9-24)17-15(11)18-20-16(21-23(18)10-19-17)13-6-3-4-7-14(13)25/h3-4,6-7,10,24-25H,5,8-9H2,1-2H3
InChIKeyGXTMTKNOYFXGSA-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.45
Rot. Bonds4

About 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (PubChem CID 135575618) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.

Molecular Properties

Compound Name2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
PubChem CID135575618
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESCc1c(C)n(CCCO)c2ncn3nc(-c4ccccc4O)nc3c12
InChIInChI=1S/C18H19N5O2/c1-11-12(2)22(8-5-9-24)17-15(11)18-20-16(21-23(18)10-19-17)13-6-3-4-7-14(13)25/h3-4,6-7,10,24-25H,5,8-9H2,1-2H3
InChIKeyGXTMTKNOYFXGSA-UHFFFAOYSA-N
XLogP2.45
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol 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-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The IUPAC name of 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (CID 135575618) is 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.
What is the SMILES notation for 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The canonical SMILES for 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is Cc1c(C)n(CCCO)c2ncn3nc(-c4ccccc4O)nc3c12.
What is the InChIKey of 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The InChIKey is GXTMTKNOYFXGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-12(2)22(8-5-9-24)17-15(11)18-20-16(21-23(18)10-19-17)13-6-3-4-7-14(13)25/h3-4,6-7,10,24-25H,5,8-9H2,1-2H3.
What are the key properties of 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol has a molecular weight of 337.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3-hydroxypropyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is sourced from PubChem (CID 135575618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).