1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane

C23H32N2O2 — CID 143201278

IUPAC1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane
SMILESCC.CC1=CC=C(OCC(O)CN2C=Nc3cc(C)c(C)cc3C2)C=CC1
InChIInChI=1S/C21H26N2O2.C2H6/c1-15-5-4-6-20(8-7-15)25-13-19(24)12-23-11-18-9-16(2)17(3)10-21(18)22-14-23;1-2/h4,6-10,14,19,24H,5,11-13H2,1-3H3;1-2H3
InChIKeyVMGQXULDMZNMEN-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.97
Rot. Bonds5

About 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane

1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane (PubChem CID 143201278) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane.

Molecular Properties

Compound Name1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane
PubChem CID143201278
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane
SMILESCC.CC1=CC=C(OCC(O)CN2C=Nc3cc(C)c(C)cc3C2)C=CC1
InChIInChI=1S/C21H26N2O2.C2H6/c1-15-5-4-6-20(8-7-15)25-13-19(24)12-23-11-18-9-16(2)17(3)10-21(18)22-14-23;1-2/h4,6-10,14,19,24H,5,11-13H2,1-3H3;1-2H3
InChIKeyVMGQXULDMZNMEN-UHFFFAOYSA-N
XLogP4.97
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane?
The IUPAC name of 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane (CID 143201278) is 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane.
What is the SMILES notation for 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane?
The canonical SMILES for 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane is CC.CC1=CC=C(OCC(O)CN2C=Nc3cc(C)c(C)cc3C2)C=CC1.
What is the InChIKey of 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane?
The InChIKey is VMGQXULDMZNMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C2H6/c1-15-5-4-6-20(8-7-15)25-13-19(24)12-23-11-18-9-16(2)17(3)10-21(18)22-14-23;1-2/h4,6-10,14,19,24H,5,11-13H2,1-3H3;1-2H3.
What are the key properties of 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane?
1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane has a molecular weight of 368.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-4H-quinazolin-3-yl)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypropan-2-ol;ethane is sourced from PubChem (CID 143201278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).