3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride

C25H36ClN3O2 — CID 68612270

IUPAC3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride
SMILESCl.c1ccc(COCCCC2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1
InChIInChI=1S/C25H35N3O2.ClH/c1-2-7-22(8-3-1)19-29-14-6-10-21-9-5-13-28(18-21)24-15-25(17-26-16-24)30-20-23-11-4-12-27-23;/h1-3,7-8,15-17,21,23,27H,4-6,9-14,18-20H2;1H/t21?,23-;/m0./s1
InChIKeyCGXHRUUPQODSSC-RLDJWPNBSA-N
MW446.04 g/mol
LogP4.85
Rot. Bonds10

About 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride

3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride (PubChem CID 68612270) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 g/mol. Its IUPAC name is 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride
PubChem CID68612270
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC Name3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride
SMILESCl.c1ccc(COCCCC2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1
InChIInChI=1S/C25H35N3O2.ClH/c1-2-7-22(8-3-1)19-29-14-6-10-21-9-5-13-28(18-21)24-15-25(17-26-16-24)30-20-23-11-4-12-27-23;/h1-3,7-8,15-17,21,23,27H,4-6,9-14,18-20H2;1H/t21?,23-;/m0./s1
InChIKeyCGXHRUUPQODSSC-RLDJWPNBSA-N
XLogP4.85
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[5-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3S)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 157324845
3-[(3R)-1-[5-[[(2R)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 68612034
3-[1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 70881858
3-[2-(4-phenylmethoxybutyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 68612964
benzene;3-pyrrolidin-1-yl-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 143977024
3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 59371754
(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 59371335
5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 59371570
(5S)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
CID 143976866
4-[2-[1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]piperidin-4-yl]ethoxy]phenol
CID 59371523
3-[4-(2-cyclohexyloxyethyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 68611410
tert-butyl (2S)-2-[[5-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 162232789

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride?
The IUPAC name of 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride (CID 68612270) is 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride.
What is the SMILES notation for 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride?
The canonical SMILES for 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride is Cl.c1ccc(COCCCC2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.
What is the InChIKey of 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride?
The InChIKey is CGXHRUUPQODSSC-RLDJWPNBSA-N. The full InChI is InChI=1S/C25H35N3O2.ClH/c1-2-7-22(8-3-1)19-29-14-6-10-21-9-5-13-28(18-21)24-15-25(17-26-16-24)30-20-23-11-4-12-27-23;/h1-3,7-8,15-17,21,23,27H,4-6,9-14,18-20H2;1H/t21?,23-;/m0./s1.
What are the key properties of 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride?
3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride has a molecular weight of 446.04 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride is sourced from PubChem (CID 68612270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).