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

C32H43N3O4 — CID 70904034

IUPACethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C32H43N3O4/c1-4-39-32(38)25-13-15-33(16-14-25)31(37)28-9-5-7-26(17-28)30(27-8-6-10-29(36)18-27)35-20-22(2)34(19-23(35)3)21-24-11-12-24/h5-10,17-18,22-25,30,36H,4,11-16,19-21H2,1-3H3/t22-,23+,30?/m1/s1
InChIKeyLWDDKGICUJEVCR-YASULEFDSA-N
MW533.71 g/mol
LogP4.70
Rot. Bonds8

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

ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 70904034) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
PubChem CID70904034
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nameethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C32H43N3O4/c1-4-39-32(38)25-13-15-33(16-14-25)31(37)28-9-5-7-26(17-28)30(27-8-6-10-29(36)18-27)35-20-22(2)34(19-23(35)3)21-24-11-12-24/h5-10,17-18,22-25,30,36H,4,11-16,19-21H2,1-3H3/t22-,23+,30?/m1/s1
InChIKeyLWDDKGICUJEVCR-YASULEFDSA-N
XLogP4.70
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143312011
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
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
CID 70904031
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
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 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
CID 68699366

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate (CID 70904034) is ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is LWDDKGICUJEVCR-YASULEFDSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-4-39-32(38)25-13-15-33(16-14-25)31(37)28-9-5-7-26(17-28)30(27-8-6-10-29(36)18-27)35-20-22(2)34(19-23(35)3)21-24-11-12-24/h5-10,17-18,22-25,30,36H,4,11-16,19-21H2,1-3H3/t22-,23+,30?/m1/s1.
What are the key properties of ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 4.70, 8 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)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 70904034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).