1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone

C21H26N4O2 — CID 162652751

IUPAC1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc3c(c2)CC(C)(C)c2c(N)ncnc2-3)CC1
InChIInChI=1S/C21H26N4O2/c1-13(26)25-8-6-15(7-9-25)27-16-4-5-17-14(10-16)11-21(2,3)18-19(17)23-12-24-20(18)22/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23,24)
InChIKeyIMSYKPLIVMMTTF-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.95
Rot. Bonds2

About 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone

1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone (PubChem CID 162652751) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone
PubChem CID162652751
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc3c(c2)CC(C)(C)c2c(N)ncnc2-3)CC1
InChIInChI=1S/C21H26N4O2/c1-13(26)25-8-6-15(7-9-25)27-16-4-5-17-14(10-16)11-21(2,3)18-19(17)23-12-24-20(18)22/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23,24)
InChIKeyIMSYKPLIVMMTTF-UHFFFAOYSA-N
XLogP2.95
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone (CID 162652751) is 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc3c(c2)CC(C)(C)c2c(N)ncnc2-3)CC1.
What is the InChIKey of 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone?
The InChIKey is IMSYKPLIVMMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13(26)25-8-6-15(7-9-25)27-16-4-5-17-14(10-16)11-21(2,3)18-19(17)23-12-24-20(18)22/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone?
1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone has a molecular weight of 366.47 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-amino-5,5-dimethyl-6H-benzo[h]quinazolin-8-yl)oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 162652751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).