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

C50H71ClN6O4 — CID 158134961

IUPACbis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
SMILESCl.c1ccc(COCCC[C@@H]2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@@H]2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1
InChIInChI=1S/2C25H35N3O2.ClH/c2*1-2-7-22(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;/h2*1-3,7-8,15-17,21,23,27H,4-6,9-14,18-20H2;1H/t2*21-,23-;/m00./s1
InChIKeyAADOWJOHMFPXIF-HMUGCSRUSA-N
MW855.61 g/mol
LogP9.27
Rot. Bonds20

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

bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride (PubChem CID 158134961) has the molecular formula C50H71ClN6O4 and a molecular weight of 855.61 g/mol. Its IUPAC name is bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride.

Molecular Properties

Compound Namebis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
PubChem CID158134961
Molecular FormulaC50H71ClN6O4
Molecular Weight855.61 g/mol
Exact Mass854.52
IUPAC Namebis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
SMILESCl.c1ccc(COCCC[C@@H]2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@@H]2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1
InChIInChI=1S/2C25H35N3O2.ClH/c2*1-2-7-22(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;/h2*1-3,7-8,15-17,21,23,27H,4-6,9-14,18-20H2;1H/t2*21-,23-;/m00./s1
InChIKeyAADOWJOHMFPXIF-HMUGCSRUSA-N
XLogP9.27
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.61
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

cis-2-(5-(Benzyloxy)pyridin-3-yl)octahydropyrrolo[3,4-c]pyrrole
CID 44190225
3-(1-Indolinyl)-5-[(2(S)-pyrrolidinyl)methoxy]pyridine Hydrochloride
CID 52945146
2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride
CID 52948803
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-yl)pyridin-3-amine
CID 23646954
N-benzyl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridin-3-amine;hydrochloride
CID 52943964
N-benzyl-N-methyl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridin-3-amine;hydrochloride
CID 52943982
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-4-ylmethyl)pyridin-3-amine
CID 23646946
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 23646947
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-4-yl)pyridin-3-amine
CID 23646953
(1)Benzoxepino(3,4-b)pyridin-5-amine, 5,11-dihydro-N-(2-(1-pyrrolidinyl)ethyl)-, hydrochloride, hydrate (2:6:1)
CID 24835601
3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 46190993
3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 46191060

Frequently Asked Questions

What is the IUPAC name of bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The IUPAC name of bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride (CID 158134961) is bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride.
What is the SMILES notation for bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The canonical SMILES for bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride is Cl.c1ccc(COCCC[C@@H]2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@@H]2CCCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.
What is the InChIKey of bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The InChIKey is AADOWJOHMFPXIF-HMUGCSRUSA-N. The full InChI is InChI=1S/2C25H35N3O2.ClH/c2*1-2-7-22(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;/h2*1-3,7-8,15-17,21,23,27H,4-6,9-14,18-20H2;1H/t2*21-,23-;/m00./s1.
What are the key properties of bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride has a molecular weight of 855.61 g/mol, XLogP of 9.27, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(3S)-3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride is sourced from PubChem (CID 158134961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).