methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate

C38H46N4O7 — CID 118334161

IUPACmethyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(C(=O)OC)ccc5O)c4)nn23)CC1
InChIInChI=1S/C38H46N4O7/c1-9-20-48-38(7)16-18-41(19-17-38)34-32(33(36(45)47-10-2)49-37(4,5)6)24(3)39-31-23-29(40-42(31)34)26-13-11-12-25(21-26)28-22-27(35(44)46-8)14-15-30(28)43/h9,11-15,21-23,33,43H,1,10,16-20H2,2-8H3/t33-/m0/s1
InChIKeyLTAUEDDBCRYNFS-XIFFEERXSA-N
MW670.81 g/mol
LogP6.84
Rot. Bonds11

About methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate

methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate (PubChem CID 118334161) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
PubChem CID118334161
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Namemethyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(C(=O)OC)ccc5O)c4)nn23)CC1
InChIInChI=1S/C38H46N4O7/c1-9-20-48-38(7)16-18-41(19-17-38)34-32(33(36(45)47-10-2)49-37(4,5)6)24(3)39-31-23-29(40-42(31)34)26-13-11-12-25(21-26)28-22-27(35(44)46-8)14-15-30(28)43/h9,11-15,21-23,33,43H,1,10,16-20H2,2-8H3/t33-/m0/s1
InChIKeyLTAUEDDBCRYNFS-XIFFEERXSA-N
XLogP6.84
TPSA124.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate (CID 118334161) is methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(C(=O)OC)ccc5O)c4)nn23)CC1.
What is the InChIKey of methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?
The InChIKey is LTAUEDDBCRYNFS-XIFFEERXSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-9-20-48-38(7)16-18-41(19-17-38)34-32(33(36(45)47-10-2)49-37(4,5)6)24(3)39-31-23-29(40-42(31)34)26-13-11-12-25(21-26)28-22-27(35(44)46-8)14-15-30(28)43/h9,11-15,21-23,33,43H,1,10,16-20H2,2-8H3/t33-/m0/s1.
What are the key properties of methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?
methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate has a molecular weight of 670.81 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate is sourced from PubChem (CID 118334161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).