ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C42H54N4O6 — CID 118334141

IUPACethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(OC)ccc5O[C@@H](C)CC=C)c4)nn23)CC1
InChIInChI=1S/C42H54N4O6/c1-11-15-28(4)51-35-19-18-32(48-10)26-33(35)30-16-14-17-31(25-30)34-27-36-43-29(5)37(38(40(47)49-13-3)52-41(6,7)8)39(46(36)44-34)45-22-20-42(9,21-23-45)50-24-12-2/h11-12,14,16-19,25-28,38H,1-2,13,15,20-24H2,3-10H3/t28-,38-/m0/s1
InChIKeyHUDGOFNSAUVWRJ-SNFDCCKOSA-N
MW710.92 g/mol
LogP8.70
Rot. Bonds15

About ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118334141) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118334141
Molecular FormulaC42H54N4O6
Molecular Weight710.92 g/mol
Exact Mass710.40
IUPAC Nameethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(OC)ccc5O[C@@H](C)CC=C)c4)nn23)CC1
InChIInChI=1S/C42H54N4O6/c1-11-15-28(4)51-35-19-18-32(48-10)26-33(35)30-16-14-17-31(25-30)34-27-36-43-29(5)37(38(40(47)49-13-3)52-41(6,7)8)39(46(36)44-34)45-22-20-42(9,21-23-45)50-24-12-2/h11-12,14,16-19,25-28,38H,1-2,13,15,20-24H2,3-10H3/t28-,38-/m0/s1
InChIKeyHUDGOFNSAUVWRJ-SNFDCCKOSA-N
XLogP8.70
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[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 ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118334141) is ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(OC)ccc5O[C@@H](C)CC=C)c4)nn23)CC1.
What is the InChIKey of ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HUDGOFNSAUVWRJ-SNFDCCKOSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-11-15-28(4)51-35-19-18-32(48-10)26-33(35)30-16-14-17-31(25-30)34-27-36-43-29(5)37(38(40(47)49-13-3)52-41(6,7)8)39(46(36)44-34)45-22-20-42(9,21-23-45)50-24-12-2/h11-12,14,16-19,25-28,38H,1-2,13,15,20-24H2,3-10H3/t28-,38-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 710.92 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[3-[5-methoxy-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118334141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).