[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone

C27H34N2O4 — CID 71037641

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(O[C@H]4CC5CCC4[C@H](O)[C@@H]5O)c3)CC2)c1
InChIInChI=1S/C27H34N2O4/c28-16-17-3-1-4-19(13-17)18-9-11-29(12-10-18)27(32)21-5-2-6-22(14-21)33-24-15-20-7-8-23(24)26(31)25(20)30/h1-6,13-14,18,20,23-26,30-31H,7-12,15-16,28H2/t20?,23?,24-,25+,26-/m0/s1
InChIKeyNANXTFHCWBANSJ-UGALNQOVSA-N
MW450.58 g/mol
LogP3.06
Rot. Bonds5

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone (PubChem CID 71037641) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone
PubChem CID71037641
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(O[C@H]4CC5CCC4[C@H](O)[C@@H]5O)c3)CC2)c1
InChIInChI=1S/C27H34N2O4/c28-16-17-3-1-4-19(13-17)18-9-11-29(12-10-18)27(32)21-5-2-6-22(14-21)33-24-15-20-7-8-23(24)26(31)25(20)30/h1-6,13-14,18,20,23-26,30-31H,7-12,15-16,28H2/t20?,23?,24-,25+,26-/m0/s1
InChIKeyNANXTFHCWBANSJ-UGALNQOVSA-N
XLogP3.06
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
CID 67115205
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5S,6R)-5,6-dihydroxy-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methanone
CID 71037642
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
CID 71005450
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
CID 22266117
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
CID 10143021

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone (CID 71037641) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone is NCc1cccc(C2CCN(C(=O)c3cccc(O[C@H]4CC5CCC4[C@H](O)[C@@H]5O)c3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone?
The InChIKey is NANXTFHCWBANSJ-UGALNQOVSA-N. The full InChI is InChI=1S/C27H34N2O4/c28-16-17-3-1-4-19(13-17)18-9-11-29(12-10-18)27(32)21-5-2-6-22(14-21)33-24-15-20-7-8-23(24)26(31)25(20)30/h1-6,13-14,18,20,23-26,30-31H,7-12,15-16,28H2/t20?,23?,24-,25+,26-/m0/s1.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone has a molecular weight of 450.58 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]oxy]phenyl]methanone is sourced from PubChem (CID 71037641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).