(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride

C23H26Cl2N6O3 — CID 86654360

IUPAC(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride
SMILESCON(C)C(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1.Cl.Cl
InChIInChI=1S/C23H24N6O3.2ClH/c1-28(31-2)23(30)18-14-16(11-12-24-18)32-19-7-5-6-15-9-10-17(25-21(15)19)22-27-26-20-8-3-4-13-29(20)22;;/h3-10,13,16,18,24H,11-12,14H2,1-2H3;2*1H/t16-,18-;;/m0../s1
InChIKeyFABCRBAHFJRPSY-RYNABIAMSA-N
MW505.41 g/mol
LogP3.31
Rot. Bonds5

About (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride

(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride (PubChem CID 86654360) has the molecular formula C23H26Cl2N6O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride
PubChem CID86654360
Molecular FormulaC23H26Cl2N6O3
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC Name(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride
SMILESCON(C)C(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1.Cl.Cl
InChIInChI=1S/C23H24N6O3.2ClH/c1-28(31-2)23(30)18-14-16(11-12-24-18)32-19-7-5-6-15-9-10-17(25-21(15)19)22-27-26-20-8-3-4-13-29(20)22;;/h3-10,13,16,18,24H,11-12,14H2,1-2H3;2*1H/t16-,18-;;/m0../s1
InChIKeyFABCRBAHFJRPSY-RYNABIAMSA-N
XLogP3.31
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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CID 46174557
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CID 58303677

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride (CID 86654360) is (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride is CON(C)C(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1.Cl.Cl.
What is the InChIKey of (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride?
The InChIKey is FABCRBAHFJRPSY-RYNABIAMSA-N. The full InChI is InChI=1S/C23H24N6O3.2ClH/c1-28(31-2)23(30)18-14-16(11-12-24-18)32-19-7-5-6-15-9-10-17(25-21(15)19)22-27-26-20-8-3-4-13-29(20)22;;/h3-10,13,16,18,24H,11-12,14H2,1-2H3;2*1H/t16-,18-;;/m0../s1.
What are the key properties of (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride?
(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride has a molecular weight of 505.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 86654360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).