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

C48H67ClN6O4 — CID 159451775

IUPACbis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
SMILESCl.c1ccc(COCCC[C@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1
InChIInChI=1S/2C24H33N3O2.ClH/c2*1-2-6-21(7-3-1)18-28-13-5-8-20-10-12-27(17-20)23-14-24(16-25-15-23)29-19-22-9-4-11-26-22;/h2*1-3,6-7,14-16,20,22,26H,4-5,8-13,17-19H2;1H/t2*20-,22-;/m00./s1
InChIKeyBKBNAPALVDNLGS-CWKSJTMOSA-N
MW827.55 g/mol
LogP8.49
Rot. Bonds20

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

bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride (PubChem CID 159451775) has the molecular formula C48H67ClN6O4 and a molecular weight of 827.55 g/mol. Its IUPAC name is bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride.

Molecular Properties

Compound Namebis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
PubChem CID159451775
Molecular FormulaC48H67ClN6O4
Molecular Weight827.55 g/mol
Exact Mass826.49
IUPAC Namebis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
SMILESCl.c1ccc(COCCC[C@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1
InChIInChI=1S/2C24H33N3O2.ClH/c2*1-2-6-21(7-3-1)18-28-13-5-8-20-10-12-27(17-20)23-14-24(16-25-15-23)29-19-22-9-4-11-26-22;/h2*1-3,6-7,14-16,20,22,26H,4-5,8-13,17-19H2;1H/t2*20-,22-;/m00./s1
InChIKeyBKBNAPALVDNLGS-CWKSJTMOSA-N
XLogP8.49
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.55
LogP ≤ 58.49
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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Frequently Asked Questions

What is the IUPAC name of bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The IUPAC name of bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride (CID 159451775) is bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride.
What is the SMILES notation for bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The canonical SMILES for bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride is Cl.c1ccc(COCCC[C@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.
What is the InChIKey of bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The InChIKey is BKBNAPALVDNLGS-CWKSJTMOSA-N. The full InChI is InChI=1S/2C24H33N3O2.ClH/c2*1-2-6-21(7-3-1)18-28-13-5-8-20-10-12-27(17-20)23-14-24(16-25-15-23)29-19-22-9-4-11-26-22;/h2*1-3,6-7,14-16,20,22,26H,4-5,8-13,17-19H2;1H/t2*20-,22-;/m00./s1.
What are the key properties of bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride has a molecular weight of 827.55 g/mol, XLogP of 8.49, 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)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride is sourced from PubChem (CID 159451775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).