(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one

C25H22N8O5 — CID 136634519

IUPAC(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
SMILESCOc1cc(-n2ccc(N3CCO[C@H](C(O)c4nc5ccc(-c6cn[nH]c6)cc5c(=O)[nH]4)C3=O)n2)ccn1
InChIInChI=1S/C25H22N8O5/c1-37-20-11-16(4-6-26-20)33-7-5-19(31-33)32-8-9-38-22(25(32)36)21(34)23-29-18-3-2-14(15-12-27-28-13-15)10-17(18)24(35)30-23/h2-7,10-13,21-22,34H,8-9H2,1H3,(H,27,28)(H,29,30,35)/t21?,22-/m1/s1
InChIKeyOFXOTVODOYPXSV-FOIFJWKZSA-N
MW514.50 g/mol
LogP1.37
Rot. Bonds6

About (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one

(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one (PubChem CID 136634519) has the molecular formula C25H22N8O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one.

Molecular Properties

Compound Name(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
PubChem CID136634519
Molecular FormulaC25H22N8O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
SMILESCOc1cc(-n2ccc(N3CCO[C@H](C(O)c4nc5ccc(-c6cn[nH]c6)cc5c(=O)[nH]4)C3=O)n2)ccn1
InChIInChI=1S/C25H22N8O5/c1-37-20-11-16(4-6-26-20)33-7-5-19(31-33)32-8-9-38-22(25(32)36)21(34)23-29-18-3-2-14(15-12-27-28-13-15)10-17(18)24(35)30-23/h2-7,10-13,21-22,34H,8-9H2,1H3,(H,27,28)(H,29,30,35)/t21?,22-/m1/s1
InChIKeyOFXOTVODOYPXSV-FOIFJWKZSA-N
XLogP1.37
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
The IUPAC name of (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one (CID 136634519) is (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one.
What is the SMILES notation for (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
The canonical SMILES for (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one is COc1cc(-n2ccc(N3CCO[C@H](C(O)c4nc5ccc(-c6cn[nH]c6)cc5c(=O)[nH]4)C3=O)n2)ccn1.
What is the InChIKey of (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
The InChIKey is OFXOTVODOYPXSV-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H22N8O5/c1-37-20-11-16(4-6-26-20)33-7-5-19(31-33)32-8-9-38-22(25(32)36)21(34)23-29-18-3-2-14(15-12-27-28-13-15)10-17(18)24(35)30-23/h2-7,10-13,21-22,34H,8-9H2,1H3,(H,27,28)(H,29,30,35)/t21?,22-/m1/s1.
What are the key properties of (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one has a molecular weight of 514.50 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one is sourced from PubChem (CID 136634519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).