2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C19H28N4O2 — CID 129010540

IUPAC2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CN2CCN(c3cccc(O)c3)CC2)NC2CCCCC12
InChIInChI=1S/C19H28N4O2/c24-15-5-3-4-14(12-15)23-10-8-22(9-11-23)13-18-20-17-7-2-1-6-16(17)19(25)21-18/h3-5,12,16-18,20,24H,1-2,6-11,13H2,(H,21,25)
InChIKeyZXNJMTSJYHXJFE-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.12
Rot. Bonds3

About 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 129010540) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID129010540
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CN2CCN(c3cccc(O)c3)CC2)NC2CCCCC12
InChIInChI=1S/C19H28N4O2/c24-15-5-3-4-14(12-15)23-10-8-22(9-11-23)13-18-20-17-7-2-1-6-16(17)19(25)21-18/h3-5,12,16-18,20,24H,1-2,6-11,13H2,(H,21,25)
InChIKeyZXNJMTSJYHXJFE-UHFFFAOYSA-N
XLogP1.12
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 129010540) is 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CN2CCN(c3cccc(O)c3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is ZXNJMTSJYHXJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-15-5-3-4-14(12-15)23-10-8-22(9-11-23)13-18-20-17-7-2-1-6-16(17)19(25)21-18/h3-5,12,16-18,20,24H,1-2,6-11,13H2,(H,21,25).
What are the key properties of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 344.46 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 129010540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).