ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate

C36H46N4O4 — CID 12003958

IUPACethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(Cc4ccccc4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C36H46N4O4/c1-4-44-34(42)26-37-17-10-18-38(20-19-37)36(43)32-15-8-13-30(21-32)35(31-14-9-16-33(41)22-31)40-24-27(2)39(23-28(40)3)25-29-11-6-5-7-12-29/h5-9,11-16,21-22,27-28,35,41H,4,10,17-20,23-26H2,1-3H3/t27-,28+,35-/m1/s1
InChIKeyQPKOHUDHONPLAV-ZXDLFBMOSA-N
MW598.79 g/mol
LogP4.79
Rot. Bonds9

About ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate

ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate (PubChem CID 12003958) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate
PubChem CID12003958
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nameethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(Cc4ccccc4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C36H46N4O4/c1-4-44-34(42)26-37-17-10-18-38(20-19-37)36(43)32-15-8-13-30(21-32)35(31-14-9-16-33(41)22-31)40-24-27(2)39(23-28(40)3)25-29-11-6-5-7-12-29/h5-9,11-16,21-22,27-28,35,41H,4,10,17-20,23-26H2,1-3H3/t27-,28+,35-/m1/s1
InChIKeyQPKOHUDHONPLAV-ZXDLFBMOSA-N
XLogP4.79
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate with MolForge

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Related Compounds

ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate
CID 70903889
ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate
CID 58815903
4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
CID 58815853
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 70904020
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
CID 70904001
ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
CID 89085469
ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 58815894
ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 89085486
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
CID 70904031
ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 70904034
methyl 4-[[4-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 68701545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate (CID 12003958) is ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(Cc4ccccc4)C[C@@H]3C)c2)CC1.
What is the InChIKey of ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is QPKOHUDHONPLAV-ZXDLFBMOSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-4-44-34(42)26-37-17-10-18-38(20-19-37)36(43)32-15-8-13-30(21-32)35(31-14-9-16-33(41)22-31)40-24-27(2)39(23-28(40)3)25-29-11-6-5-7-12-29/h5-9,11-16,21-22,27-28,35,41H,4,10,17-20,23-26H2,1-3H3/t27-,28+,35-/m1/s1.
What are the key properties of ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 598.79 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 12003958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).