(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide

C28H35N3O4 — CID 67115205

IUPAC(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)[C@@H]4C[C@@H]5CC[C@H]4[C@@H](O)[C@H]5O)c3)CC2)c1
InChIInChI=1S/C28H35N3O4/c29-16-17-3-1-4-19(13-17)18-9-11-31(12-10-18)28(35)21-5-2-6-22(14-21)30-27(34)24-15-20-7-8-23(24)26(33)25(20)32/h1-6,13-14,18,20,23-26,32-33H,7-12,15-16,29H2,(H,30,34)/t20-,23+,24+,25-,26+/m0/s1
InChIKeyKNEPQRWTJNOYGP-AZXQFHINSA-N
MW477.61 g/mol
LogP2.87
Rot. Bonds5

About (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide

(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide (PubChem CID 67115205) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
PubChem CID67115205
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)[C@@H]4C[C@@H]5CC[C@H]4[C@@H](O)[C@H]5O)c3)CC2)c1
InChIInChI=1S/C28H35N3O4/c29-16-17-3-1-4-19(13-17)18-9-11-31(12-10-18)28(35)21-5-2-6-22(14-21)30-27(34)24-15-20-7-8-23(24)26(33)25(20)32/h1-6,13-14,18,20,23-26,32-33H,7-12,15-16,29H2,(H,30,34)/t20-,23+,24+,25-,26+/m0/s1
InChIKeyKNEPQRWTJNOYGP-AZXQFHINSA-N
XLogP2.87
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide
CID 123858950
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
(1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide
CID 71008994
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
[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
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone
CID 123649664
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (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) is (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide is NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)[C@@H]4C[C@@H]5CC[C@H]4[C@@H](O)[C@H]5O)c3)CC2)c1.
What is the InChIKey of (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is KNEPQRWTJNOYGP-AZXQFHINSA-N. The full InChI is InChI=1S/C28H35N3O4/c29-16-17-3-1-4-19(13-17)18-9-11-31(12-10-18)28(35)21-5-2-6-22(14-21)30-27(34)24-15-20-7-8-23(24)26(33)25(20)32/h1-6,13-14,18,20,23-26,32-33H,7-12,15-16,29H2,(H,30,34)/t20-,23+,24+,25-,26+/m0/s1.
What are the key properties of (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide?
(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 67115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).