2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde

C23H28N6O3 — CID 146449534

IUPAC2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde
SMILESCOc1nc2ccccc2cc1-c1n[nH]c([C@@H]2CN(CC3CCOC3)CCN2CC=O)n1
InChIInChI=1S/C23H28N6O3/c1-31-23-18(12-17-4-2-3-5-19(17)24-23)21-25-22(27-26-21)20-14-28(7-8-29(20)9-10-30)13-16-6-11-32-15-16/h2-5,10,12,16,20H,6-9,11,13-15H2,1H3,(H,25,26,27)/t16?,20-/m0/s1
InChIKeyHGXMXVUZGSZSQX-FZCLLLDFSA-N
MW436.52 g/mol
LogP1.92
Rot. Bonds7

About 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde

2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde (PubChem CID 146449534) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde
PubChem CID146449534
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde
SMILESCOc1nc2ccccc2cc1-c1n[nH]c([C@@H]2CN(CC3CCOC3)CCN2CC=O)n1
InChIInChI=1S/C23H28N6O3/c1-31-23-18(12-17-4-2-3-5-19(17)24-23)21-25-22(27-26-21)20-14-28(7-8-29(20)9-10-30)13-16-6-11-32-15-16/h2-5,10,12,16,20H,6-9,11,13-15H2,1H3,(H,25,26,27)/t16?,20-/m0/s1
InChIKeyHGXMXVUZGSZSQX-FZCLLLDFSA-N
XLogP1.92
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde (CID 146449534) is 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde is COc1nc2ccccc2cc1-c1n[nH]c([C@@H]2CN(CC3CCOC3)CCN2CC=O)n1.
What is the InChIKey of 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde?
The InChIKey is HGXMXVUZGSZSQX-FZCLLLDFSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-31-23-18(12-17-4-2-3-5-19(17)24-23)21-25-22(27-26-21)20-14-28(7-8-29(20)9-10-30)13-16-6-11-32-15-16/h2-5,10,12,16,20H,6-9,11,13-15H2,1H3,(H,25,26,27)/t16?,20-/m0/s1.
What are the key properties of 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde?
2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde has a molecular weight of 436.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 146449534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).