2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one

C21H29N3O3 — CID 92589259

IUPAC2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1CC1(O)CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/C21H29N3O3/c1-2-19-22-18-6-4-3-5-17(18)20(25)24(19)15-21(26)8-10-23(11-9-21)13-16-7-12-27-14-16/h3-6,16,26H,2,7-15H2,1H3/t16-/m1/s1
InChIKeyRLXUGOXHKIZMGN-MRXNPFEDSA-N
MW371.48 g/mol
LogP1.82
Rot. Bonds5

About 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one

2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 92589259) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID92589259
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESCCc1nc2ccccc2c(=O)n1CC1(O)CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/C21H29N3O3/c1-2-19-22-18-6-4-3-5-17(18)20(25)24(19)15-21(26)8-10-23(11-9-21)13-16-7-12-27-14-16/h3-6,16,26H,2,7-15H2,1H3/t16-/m1/s1
InChIKeyRLXUGOXHKIZMGN-MRXNPFEDSA-N
XLogP1.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one (CID 92589259) is 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one is CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C[C@H]2CCOC2)CC1.
What is the InChIKey of 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is RLXUGOXHKIZMGN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-19-22-18-6-4-3-5-17(18)20(25)24(19)15-21(26)8-10-23(11-9-21)13-16-7-12-27-14-16/h3-6,16,26H,2,7-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one?
2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 371.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[4-hydroxy-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 92589259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).