1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride

C29H30ClN3O5 — CID 69497881

IUPAC1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride
SMILESCc1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(O)(c5ccc6ccccc6c5)CC4)cccc3o2)o1.Cl
InChIInChI=1S/C29H29N3O5.ClH/c1-19-30-31-28(36-19)27-16-24-25(7-4-8-26(24)37-27)35-18-23(33)17-32-13-11-29(34,12-14-32)22-10-9-20-5-2-3-6-21(20)15-22;/h2-10,15-16,23,33-34H,11-14,17-18H2,1H3;1H/t23-;/m0./s1
InChIKeyBWEAEJFPPSQFBA-BQAIUKQQSA-N
MW536.03 g/mol
LogP5.09
Rot. Bonds7

About 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride

1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride (PubChem CID 69497881) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride
PubChem CID69497881
Molecular FormulaC29H30ClN3O5
Molecular Weight536.03 g/mol
Exact Mass535.19
IUPAC Name1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride
SMILESCc1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(O)(c5ccc6ccccc6c5)CC4)cccc3o2)o1.Cl
InChIInChI=1S/C29H29N3O5.ClH/c1-19-30-31-28(36-19)27-16-24-25(7-4-8-26(24)37-27)35-18-23(33)17-32-13-11-29(34,12-14-32)22-10-9-20-5-2-3-6-21(20)15-22;/h2-10,15-16,23,33-34H,11-14,17-18H2,1H3;1H/t23-;/m0./s1
InChIKeyBWEAEJFPPSQFBA-BQAIUKQQSA-N
XLogP5.09
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride with MolForge

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Related Compounds

1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]-3-[4-(2,4,6-trimethoxyphenyl)piperidin-1-yl]propan-2-ol
CID 10229906
ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 142942868
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;hydrochloride
CID 142653320
1-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306517
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306533
1-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 22729230
(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306452
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 135794314
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
1-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70237669
1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-(6-propan-2-yloxynaphthalen-2-yl)piperidin-4-ol
CID 67573754
1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306549

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride?
The IUPAC name of 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride (CID 69497881) is 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride is Cc1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(O)(c5ccc6ccccc6c5)CC4)cccc3o2)o1.Cl.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride?
The InChIKey is BWEAEJFPPSQFBA-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H29N3O5.ClH/c1-19-30-31-28(36-19)27-16-24-25(7-4-8-26(24)37-27)35-18-23(33)17-32-13-11-29(34,12-14-32)22-10-9-20-5-2-3-6-21(20)15-22;/h2-10,15-16,23,33-34H,11-14,17-18H2,1H3;1H/t23-;/m0./s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride?
1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride has a molecular weight of 536.03 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride is sourced from PubChem (CID 69497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).