methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate

C29H37N3O4 — CID 89085499

IUPACmethyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
SMILESC=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC[C@H]3C(=O)OC)c2)C[C@H]1C
InChIInChI=1S/C29H37N3O4/c1-5-14-30-18-21(3)32(19-20(30)2)27(23-10-7-12-25(33)17-23)22-9-6-11-24(16-22)28(34)31-15-8-13-26(31)29(35)36-4/h5-7,9-12,16-17,20-21,26-27,33H,1,8,13-15,18-19H2,2-4H3/t20-,21+,26+,27?/m1/s1
InChIKeyMXCHEXZWYUFDGD-MVXMHWJYSA-N
MW491.63 g/mol
LogP3.84
Rot. Bonds7

About methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 89085499) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID89085499
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Namemethyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
SMILESC=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC[C@H]3C(=O)OC)c2)C[C@H]1C
InChIInChI=1S/C29H37N3O4/c1-5-14-30-18-21(3)32(19-20(30)2)27(23-10-7-12-25(33)17-23)22-9-6-11-24(16-22)28(34)31-15-8-13-26(31)29(35)36-4/h5-7,9-12,16-17,20-21,26-27,33H,1,8,13-15,18-19H2,2-4H3/t20-,21+,26+,27?/m1/s1
InChIKeyMXCHEXZWYUFDGD-MVXMHWJYSA-N
XLogP3.84
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate (CID 89085499) is methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate is C=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC[C@H]3C(=O)OC)c2)C[C@H]1C.
What is the InChIKey of methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is MXCHEXZWYUFDGD-MVXMHWJYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-14-30-18-21(3)32(19-20(30)2)27(23-10-7-12-25(33)17-23)22-9-6-11-24(16-22)28(34)31-15-8-13-26(31)29(35)36-4/h5-7,9-12,16-17,20-21,26-27,33H,1,8,13-15,18-19H2,2-4H3/t20-,21+,26+,27?/m1/s1.
What are the key properties of methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 89085499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).