(2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine

C22H26IN5O — CID 178076468

IUPAC(2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ncc(I)cc1CN[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1
InChIInChI=1S/C22H26IN5O/c1-29-22-17(12-18(23)14-27-22)13-26-19-8-5-11-28(15-20-24-9-10-25-20)21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19,21,26H,5,8,11,13,15H2,1H3,(H,24,25)/t19-,21-/m0/s1
InChIKeySLRJJORSGIGCDT-FPOVZHCZSA-N
MW503.39 g/mol
LogP3.91
Rot. Bonds7

About (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine

(2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine (PubChem CID 178076468) has the molecular formula C22H26IN5O and a molecular weight of 503.39 g/mol. Its IUPAC name is (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine
PubChem CID178076468
Molecular FormulaC22H26IN5O
Molecular Weight503.39 g/mol
Exact Mass503.12
IUPAC Name(2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ncc(I)cc1CN[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1
InChIInChI=1S/C22H26IN5O/c1-29-22-17(12-18(23)14-27-22)13-26-19-8-5-11-28(15-20-24-9-10-25-20)21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19,21,26H,5,8,11,13,15H2,1H3,(H,24,25)/t19-,21-/m0/s1
InChIKeySLRJJORSGIGCDT-FPOVZHCZSA-N
XLogP3.91
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
(2R,4R)-1-benzyl-N-(1H-imidazol-2-ylmethyl)-2-methylpiperidin-4-amine
CID 96564285
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
CID 57301973
5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazole
CID 75131120
1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
CID 57096448
8-benzyl-N-(1H-imidazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 119128786
2-[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-6-(4-methoxyphenoxy)pyrazine
CID 95844172
4-[2-[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]ethyl]pyridine
CID 125016132
5-[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 95230095
N-[(2-methoxy-3-pyridinyl)methyl]-2-phenylcyclopropan-1-amine
CID 66630014
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine (CID 178076468) is (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine is COc1ncc(I)cc1CN[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine?
The InChIKey is SLRJJORSGIGCDT-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H26IN5O/c1-29-22-17(12-18(23)14-27-22)13-26-19-8-5-11-28(15-20-24-9-10-25-20)21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19,21,26H,5,8,11,13,15H2,1H3,(H,24,25)/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine has a molecular weight of 503.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(1H-imidazol-2-ylmethyl)-N-[(5-iodo-2-methoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 178076468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).