[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride

C23H32Cl2N4O2 — CID 154900317

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1
InChIInChI=1S/C23H30N4O2.2ClH/c24-15-18-8-14-27(16-18)23(28)19-4-6-21(7-5-19)29-22-9-12-26(13-10-22)17-20-3-1-2-11-25-20;;/h1-7,11,18,22H,8-10,12-17,24H2;2*1H
InChIKeyUXRHHQQHTQRQRG-UHFFFAOYSA-N
MW467.44 g/mol
LogP3.39
Rot. Bonds6

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride (PubChem CID 154900317) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride
PubChem CID154900317
Molecular FormulaC23H32Cl2N4O2
Molecular Weight467.44 g/mol
Exact Mass466.19
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1
InChIInChI=1S/C23H30N4O2.2ClH/c24-15-18-8-14-27(16-18)23(28)19-4-6-21(7-5-19)29-22-9-12-26(13-10-22)17-20-3-1-2-11-25-20;;/h1-7,11,18,22H,8-10,12-17,24H2;2*1H
InChIKeyUXRHHQQHTQRQRG-UHFFFAOYSA-N
XLogP3.39
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 24791385
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 42522784
[(3S)-3-cyclohexylpyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 42522345
[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 71644926
N-(1-phenylbutyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45206753
[3-(aminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 62063206
N-(2-pyrazin-2-ylethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 42521569
N-methyl-N-(oxan-4-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 25279804
N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45231108
[4-(aminomethyl)phenyl]-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290330
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 119485504
[4-(methoxymethyl)piperidin-1-yl]-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 42240600

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride (CID 154900317) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride is Cl.Cl.NCC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride?
The InChIKey is UXRHHQQHTQRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.2ClH/c24-15-18-8-14-27(16-18)23(28)19-4-6-21(7-5-19)29-22-9-12-26(13-10-22)17-20-3-1-2-11-25-20;;/h1-7,11,18,22H,8-10,12-17,24H2;2*1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride has a molecular weight of 467.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone;dihydrochloride is sourced from PubChem (CID 154900317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).