ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride

C22H33Cl2N3O5 — CID 70551733

IUPACethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(C)c1OCC(O)CN1CCC(O)(c2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C22H31N3O5.2ClH/c1-4-29-21(27)19-20(15(2)16(3)24-19)30-14-17(26)13-25-11-8-22(28,9-12-25)18-7-5-6-10-23-18;;/h5-7,10,17,24,26,28H,4,8-9,11-14H2,1-3H3;2*1H
InChIKeyVFZPSJBNAWNIDO-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.77
Rot. Bonds8

About ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride

ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride (PubChem CID 70551733) has the molecular formula C22H33Cl2N3O5 and a molecular weight of 490.43 g/mol. Its IUPAC name is ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride
PubChem CID70551733
Molecular FormulaC22H33Cl2N3O5
Molecular Weight490.43 g/mol
Exact Mass489.18
IUPAC Nameethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(C)c1OCC(O)CN1CCC(O)(c2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C22H31N3O5.2ClH/c1-4-29-21(27)19-20(15(2)16(3)24-19)30-14-17(26)13-25-11-8-22(28,9-12-25)18-7-5-6-10-23-18;;/h5-7,10,17,24,26,28H,4,8-9,11-14H2,1-3H3;2*1H
InChIKeyVFZPSJBNAWNIDO-UHFFFAOYSA-N
XLogP2.77
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride (CID 70551733) is ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride is CCOC(=O)c1[nH]c(C)c(C)c1OCC(O)CN1CCC(O)(c2ccccn2)CC1.Cl.Cl.
What is the InChIKey of ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride?
The InChIKey is VFZPSJBNAWNIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5.2ClH/c1-4-29-21(27)19-20(15(2)16(3)24-19)30-14-17(26)13-25-11-8-22(28,9-12-25)18-7-5-6-10-23-18;;/h5-7,10,17,24,26,28H,4,8-9,11-14H2,1-3H3;2*1H.
What are the key properties of ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride?
ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride has a molecular weight of 490.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride is sourced from PubChem (CID 70551733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).