ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate

C60H80N12O6 — CID 157199936

IUPACethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(-c3nnn(CCCCC(=O)OCC)n3)c2)C[C@H]1C.C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(-c3nnnn3CCCCC(=O)OCC)c2)C[C@H]1C
InChIInChI=1S/2C30H40N6O3/c1-5-16-34-20-23(4)35(21-22(34)3)29(25-12-10-14-27(37)19-25)24-11-9-13-26(18-24)30-31-32-33-36(30)17-8-7-15-28(38)39-6-2;1-5-16-34-20-23(4)35(21-22(34)3)29(25-12-10-14-27(37)19-25)24-11-9-13-26(18-24)30-31-33-36(32-30)17-8-7-15-28(38)39-6-2/h2*5,9-14,18-19,22-23,29,37H,1,6-8,15-17,20-21H2,2-4H3/t2*22-,23+,29-/m11/s1
InChIKeyAQRJVUYDBNVPKA-OFKMQOGFSA-N
MW1065.38 g/mol
LogP8.90
Rot. Bonds24

About ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate

ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate (PubChem CID 157199936) has the molecular formula C60H80N12O6 and a molecular weight of 1065.38 g/mol. Its IUPAC name is ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate
PubChem CID157199936
Molecular FormulaC60H80N12O6
Molecular Weight1065.38 g/mol
Exact Mass1064.63
IUPAC Nameethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(-c3nnn(CCCCC(=O)OCC)n3)c2)C[C@H]1C.C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(-c3nnnn3CCCCC(=O)OCC)c2)C[C@H]1C
InChIInChI=1S/2C30H40N6O3/c1-5-16-34-20-23(4)35(21-22(34)3)29(25-12-10-14-27(37)19-25)24-11-9-13-26(18-24)30-31-32-33-36(30)17-8-7-15-28(38)39-6-2;1-5-16-34-20-23(4)35(21-22(34)3)29(25-12-10-14-27(37)19-25)24-11-9-13-26(18-24)30-31-33-36(32-30)17-8-7-15-28(38)39-6-2/h2*5,9-14,18-19,22-23,29,37H,1,6-8,15-17,20-21H2,2-4H3/t2*22-,23+,29-/m11/s1
InChIKeyAQRJVUYDBNVPKA-OFKMQOGFSA-N
XLogP8.90
TPSA193.22 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.38
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate?
The IUPAC name of ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate (CID 157199936) is ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(-c3nnn(CCCCC(=O)OCC)n3)c2)C[C@H]1C.C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(-c3nnnn3CCCCC(=O)OCC)c2)C[C@H]1C.
What is the InChIKey of ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate?
The InChIKey is AQRJVUYDBNVPKA-OFKMQOGFSA-N. The full InChI is InChI=1S/2C30H40N6O3/c1-5-16-34-20-23(4)35(21-22(34)3)29(25-12-10-14-27(37)19-25)24-11-9-13-26(18-24)30-31-32-33-36(30)17-8-7-15-28(38)39-6-2;1-5-16-34-20-23(4)35(21-22(34)3)29(25-12-10-14-27(37)19-25)24-11-9-13-26(18-24)30-31-33-36(32-30)17-8-7-15-28(38)39-6-2/h2*5,9-14,18-19,22-23,29,37H,1,6-8,15-17,20-21H2,2-4H3/t2*22-,23+,29-/m11/s1.
What are the key properties of ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate?
ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate has a molecular weight of 1065.38 g/mol, XLogP of 8.90, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate is sourced from PubChem (CID 157199936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).