methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H37ClN4O5 — CID 86710748

IUPACmethyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCN1CCOc2ccc(-c3c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc4cc(-c5cccc(-c6cccc(O)c6)c5)nn34)c(Cl)c21
InChIInChI=1S/C37H37ClN4O5/c1-7-16-41-17-18-46-29-15-14-27(32(38)34(29)41)33-31(35(36(44)45-6)47-37(3,4)5)22(2)39-30-21-28(40-42(30)33)25-12-8-10-23(19-25)24-11-9-13-26(43)20-24/h7-15,19-21,35,43H,1,16-18H2,2-6H3/t35-/m0/s1
InChIKeyHAEZRNPIZTYIIJ-DHUJRADRSA-N
MW653.18 g/mol
LogP7.81
Rot. Bonds8

About methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86710748) has the molecular formula C37H37ClN4O5 and a molecular weight of 653.18 g/mol. Its IUPAC name is methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86710748
Molecular FormulaC37H37ClN4O5
Molecular Weight653.18 g/mol
Exact Mass652.25
IUPAC Namemethyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCN1CCOc2ccc(-c3c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc4cc(-c5cccc(-c6cccc(O)c6)c5)nn34)c(Cl)c21
InChIInChI=1S/C37H37ClN4O5/c1-7-16-41-17-18-46-29-15-14-27(32(38)34(29)41)33-31(35(36(44)45-6)47-37(3,4)5)22(2)39-30-21-28(40-42(30)33)25-12-8-10-23(19-25)24-11-9-13-26(43)20-24/h7-15,19-21,35,43H,1,16-18H2,2-6H3/t35-/m0/s1
InChIKeyHAEZRNPIZTYIIJ-DHUJRADRSA-N
XLogP7.81
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86710748) is methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCN1CCOc2ccc(-c3c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc4cc(-c5cccc(-c6cccc(O)c6)c5)nn34)c(Cl)c21.
What is the InChIKey of methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HAEZRNPIZTYIIJ-DHUJRADRSA-N. The full InChI is InChI=1S/C37H37ClN4O5/c1-7-16-41-17-18-46-29-15-14-27(32(38)34(29)41)33-31(35(36(44)45-6)47-37(3,4)5)22(2)39-30-21-28(40-42(30)33)25-12-8-10-23(19-25)24-11-9-13-26(43)20-24/h7-15,19-21,35,43H,1,16-18H2,2-6H3/t35-/m0/s1.
What are the key properties of methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 653.18 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-[3-(3-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86710748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).