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

C30H35N3O4 — CID 143312012

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

methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 143312012) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 143312012
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
• SMILES: C#C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC[C@H]3C(=O)OC)c2)[C@@H](C)CN1CC=C
• InChI: InChI=1S/C30H35N3O4/c1-5-15-31-19-21(3)33(20-25(31)6-2)28(23-11-8-13-26(34)18-23)22-10-7-12-24(17-22)29(35)32-16-9-14-27(32)30(36)37-4/h2,5,7-8,10-13,17-18,21,25,27-28,34H,1,9,14-16,19-20H2,3-4H3/t21-,25+,27-,28?/m0/s1
• InChIKey: OVYISFOIVGVVPJ-JRLCGITCSA-N
• XLogP: 3.45
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate (CID 143312012) is methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-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)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate is C#C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC[C@H]3C(=O)OC)c2)[C@@H](C)CN1CC=C.

What is the InChIKey of methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?

The InChIKey is OVYISFOIVGVVPJ-JRLCGITCSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-5-15-31-19-21(3)33(20-25(31)6-2)28(23-11-8-13-26(34)18-23)22-10-7-12-24(17-22)29(35)32-16-9-14-27(32)30(36)37-4/h2,5,7-8,10-13,17-18,21,25,27-28,34H,1,9,14-16,19-20H2,3-4H3/t21-,25+,27-,28?/m0/s1.

What are the key properties of methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 3.45, 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)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143312012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).