ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate

C33H45N3O4 — CID 143312011

IUPACethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](CC)N(CC4CC4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C33H45N3O4/c1-4-29-22-36(23(3)20-35(29)21-24-12-13-24)31(27-9-7-11-30(37)19-27)26-8-6-10-28(18-26)32(38)34-16-14-25(15-17-34)33(39)40-5-2/h6-11,18-19,23-25,29,31,37H,4-5,12-17,20-22H2,1-3H3/t23-,29+,31?/m0/s1
InChIKeyNOWRDHBWAVAHMN-JJSRMGGKSA-N
MW547.74 g/mol
LogP5.09
Rot. Bonds9

About ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 143312011) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
PubChem CID143312011
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Nameethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](CC)N(CC4CC4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C33H45N3O4/c1-4-29-22-36(23(3)20-35(29)21-24-12-13-24)31(27-9-7-11-30(37)19-27)26-8-6-10-28(18-26)32(38)34-16-14-25(15-17-34)33(39)40-5-2/h6-11,18-19,23-25,29,31,37H,4-5,12-17,20-22H2,1-3H3/t23-,29+,31?/m0/s1
InChIKeyNOWRDHBWAVAHMN-JJSRMGGKSA-N
XLogP5.09
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 70904034
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 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
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
CID 70904001
1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68696022
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 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate
CID 58815876
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
CID 70904031
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
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate (CID 143312011) is ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](CC)N(CC4CC4)C[C@@H]3C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is NOWRDHBWAVAHMN-JJSRMGGKSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-4-29-22-36(23(3)20-35(29)21-24-12-13-24)31(27-9-7-11-30(37)19-27)26-8-6-10-28(18-26)32(38)34-16-14-25(15-17-34)33(39)40-5-2/h6-11,18-19,23-25,29,31,37H,4-5,12-17,20-22H2,1-3H3/t23-,29+,31?/m0/s1.
What are the key properties of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 547.74 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 143312011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).