[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate

C27H32N2O4 — CID 91900363

IUPAC[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
SMILESCc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)c1O
InChIInChI=1S/C27H32N2O4/c1-20-17-25(30)29(26(20)31)24-14-6-5-13-23(24)27(32)33-19-22-12-8-16-28(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,17,22,30-31H,7-8,11-12,15-16,18-19H2,1H3/t22-/m1/s1
InChIKeyWPKALGKPVJMLCA-JOCHJYFZSA-N
MW448.56 g/mol
LogP4.70
Rot. Bonds8

About [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate

[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate (PubChem CID 91900363) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
PubChem CID91900363
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
SMILESCc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)c1O
InChIInChI=1S/C27H32N2O4/c1-20-17-25(30)29(26(20)31)24-14-6-5-13-23(24)27(32)33-19-22-12-8-16-28(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,17,22,30-31H,7-8,11-12,15-16,18-19H2,1H3/t22-/m1/s1
InChIKeyWPKALGKPVJMLCA-JOCHJYFZSA-N
XLogP4.70
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
CID 91900346
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392656
methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 42245037
[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392655
methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 25486979
(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 134865858
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-4-phenylbutanamide
CID 45178746
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The IUPAC name of [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate (CID 91900363) is [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate is Cc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)c1O.
What is the InChIKey of [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The InChIKey is WPKALGKPVJMLCA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-20-17-25(30)29(26(20)31)24-14-6-5-13-23(24)27(32)33-19-22-12-8-16-28(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,17,22,30-31H,7-8,11-12,15-16,18-19H2,1H3/t22-/m1/s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate has a molecular weight of 448.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate is sourced from PubChem (CID 91900363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).