2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C24H29N3O5 — CID 174560064

IUPAC2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1-c1nc2ccc(OC[C@@H](C)CO)cc2c(=O)n1CC(=O)NC(C)C
InChIInChI=1S/C24H29N3O5/c1-15(2)25-22(29)12-27-23(18-7-5-6-8-21(18)31-4)26-20-10-9-17(11-19(20)24(27)30)32-14-16(3)13-28/h5-11,15-16,28H,12-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyOORBBBACMOUBPI-INIZCTEOSA-N
MW439.51 g/mol
LogP2.60
Rot. Bonds9

About 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 174560064) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID174560064
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1-c1nc2ccc(OC[C@@H](C)CO)cc2c(=O)n1CC(=O)NC(C)C
InChIInChI=1S/C24H29N3O5/c1-15(2)25-22(29)12-27-23(18-7-5-6-8-21(18)31-4)26-20-10-9-17(11-19(20)24(27)30)32-14-16(3)13-28/h5-11,15-16,28H,12-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyOORBBBACMOUBPI-INIZCTEOSA-N
XLogP2.60
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (CID 174560064) is 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is COc1ccccc1-c1nc2ccc(OC[C@@H](C)CO)cc2c(=O)n1CC(=O)NC(C)C.
What is the InChIKey of 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is OORBBBACMOUBPI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15(2)25-22(29)12-27-23(18-7-5-6-8-21(18)31-4)26-20-10-9-17(11-19(20)24(27)30)32-14-16(3)13-28/h5-11,15-16,28H,12-14H2,1-4H3,(H,25,29)/t16-/m0/s1.
What are the key properties of 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 439.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S)-3-hydroxy-2-methylpropoxy]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 174560064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).