[7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate

C22H31N3O7 — CID 129388003

IUPAC[7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OC[C@H](O)CN1CCOCC1
InChIInChI=1S/C22H31N3O7/c1-22(2,3)21(28)32-14-25-13-23-17-10-19(18(29-4)9-16(17)20(25)27)31-12-15(26)11-24-5-7-30-8-6-24/h9-10,13,15,26H,5-8,11-12,14H2,1-4H3/t15-/m1/s1
InChIKeyASISYBZCMDZLCB-OAHLLOKOSA-N
MW449.50 g/mol
LogP1.02
Rot. Bonds8

About [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate

[7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 129388003) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID129388003
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name[7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OC[C@H](O)CN1CCOCC1
InChIInChI=1S/C22H31N3O7/c1-22(2,3)21(28)32-14-25-13-23-17-10-19(18(29-4)9-16(17)20(25)27)31-12-15(26)11-24-5-7-30-8-6-24/h9-10,13,15,26H,5-8,11-12,14H2,1-4H3/t15-/m1/s1
InChIKeyASISYBZCMDZLCB-OAHLLOKOSA-N
XLogP1.02
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate (CID 129388003) is [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate is COc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OC[C@H](O)CN1CCOCC1.
What is the InChIKey of [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ASISYBZCMDZLCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-22(2,3)21(28)32-14-25-13-23-17-10-19(18(29-4)9-16(17)20(25)27)31-12-15(26)11-24-5-7-30-8-6-24/h9-10,13,15,26H,5-8,11-12,14H2,1-4H3/t15-/m1/s1.
What are the key properties of [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
[7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 449.50 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129388003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).