[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

C27H34N2O4 — CID 71037642

IUPAC[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
SMILESC[C@]1(Oc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)CC2CC1[C@@H](O)[C@H]2O
InChIInChI=1S/C27H34N2O4/c1-27(15-21-14-23(27)25(31)24(21)30)33-22-7-3-6-20(13-22)26(32)29-10-8-18(9-11-29)19-5-2-4-17(12-19)16-28/h2-7,12-13,18,21,23-25,30-31H,8-11,14-16,28H2,1H3/t21?,23?,24-,25+,27-/m0/s1
InChIKeyMQRYGWVFJQVLQY-QTKLHIAPSA-N
MW450.58 g/mol
LogP3.06
Rot. Bonds5

About [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

[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 (PubChem CID 71037642) 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,5S,6R)-5,6-dihydroxy-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[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
PubChem CID71037642
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[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
SMILESC[C@]1(Oc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)CC2CC1[C@@H](O)[C@H]2O
InChIInChI=1S/C27H34N2O4/c1-27(15-21-14-23(27)25(31)24(21)30)33-22-7-3-6-20(13-22)26(32)29-10-8-18(9-11-29)19-5-2-4-17(12-19)16-28/h2-7,12-13,18,21,23-25,30-31H,8-11,14-16,28H2,1H3/t21?,23?,24-,25+,27-/m0/s1
InChIKeyMQRYGWVFJQVLQY-QTKLHIAPSA-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

Analyze [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 with MolForge

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Related Compounds

[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
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
(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]-(4-fluorophenyl)methanone
CID 23587358
[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
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
CID 90274526
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@]1(Oc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)CC2CC1[C@@H](O)[C@H]2O.
What is the InChIKey of [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?
The InChIKey is MQRYGWVFJQVLQY-QTKLHIAPSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-27(15-21-14-23(27)25(31)24(21)30)33-22-7-3-6-20(13-22)26(32)29-10-8-18(9-11-29)19-5-2-4-17(12-19)16-28/h2-7,12-13,18,21,23-25,30-31H,8-11,14-16,28H2,1H3/t21?,23?,24-,25+,27-/m0/s1.
What are the key properties of [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?
[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 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,5S,6R)-5,6-dihydroxy-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methanone is sourced from PubChem (CID 71037642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).