CID 58589377

C22H25ClN5O3 — CID 58589377

IUPAC—
SMILESCCOC(=O)C1[CH]N(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN5O3/c1-2-31-21(29)19-16-25(13-14-26(19)18-8-5-7-17(23)15-18)10-6-12-28-22(30)27-11-4-3-9-20(27)24-28/h3-5,7-9,11,15-16,19H,2,6,10,12-14H2,1H3
InChIKeyMSFBOJFNSPZZNE-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.46
Rot. Bonds7

About CID 58589377

CID 58589377 (PubChem CID 58589377) has the molecular formula C22H25ClN5O3 and a molecular weight of 442.93 g/mol.

Molecular Properties

Compound NameCID 58589377
PubChem CID58589377
Molecular FormulaC22H25ClN5O3
Molecular Weight442.93 g/mol
Exact Mass442.16
IUPAC Name—
SMILESCCOC(=O)C1[CH]N(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN5O3/c1-2-31-21(29)19-16-25(13-14-26(19)18-8-5-7-17(23)15-18)10-6-12-28-22(30)27-11-4-3-9-20(27)24-28/h3-5,7-9,11,15-16,19H,2,6,10,12-14H2,1H3
InChIKeyMSFBOJFNSPZZNE-UHFFFAOYSA-N
XLogP2.46
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate
CID 157358544
propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate
CID 58589366
1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride
CID 162312763
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;methanol
CID 19795514
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 58589343
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one chloride
CID 45114117
4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide
CID 163409061
2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide
CID 139051943
2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 46783124
2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline
CID 159886893
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
CID 87655880
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705

Frequently Asked Questions

What is the IUPAC name of CID 58589377?
The IUPAC name of CID 58589377 (CID 58589377) is not available.
What is the SMILES notation for CID 58589377?
The canonical SMILES for CID 58589377 is CCOC(=O)C1[CH]N(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1.
What is the InChIKey of CID 58589377?
The InChIKey is MSFBOJFNSPZZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN5O3/c1-2-31-21(29)19-16-25(13-14-26(19)18-8-5-7-17(23)15-18)10-6-12-28-22(30)27-11-4-3-9-20(27)24-28/h3-5,7-9,11,15-16,19H,2,6,10,12-14H2,1H3.
What are the key properties of CID 58589377?
CID 58589377 has a molecular weight of 442.93 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58589377 is sourced from PubChem (CID 58589377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).