cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone

C26H28N6O2 — CID 92993721

IUPACcyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C5CCC5)[C@@H](C)C4)n23)c1
InChIInChI=1S/C26H28N6O2/c1-17-16-30(13-14-31(17)25(33)18-7-5-8-18)26-27-22-12-4-3-11-21(22)24-29-28-23(32(24)26)19-9-6-10-20(15-19)34-2/h3-4,6,9-12,15,17-18H,5,7-8,13-14,16H2,1-2H3/t17-/m0/s1
InChIKeyNRRCYKMIUQAEIZ-KRWDZBQOSA-N
MW456.55 g/mol
LogP3.79
Rot. Bonds4

About cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone

cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 92993721) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID92993721
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Namecyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C5CCC5)[C@@H](C)C4)n23)c1
InChIInChI=1S/C26H28N6O2/c1-17-16-30(13-14-31(17)25(33)18-7-5-8-18)26-27-22-12-4-3-11-21(22)24-29-28-23(32(24)26)19-9-6-10-20(15-19)34-2/h3-4,6,9-12,15,17-18H,5,7-8,13-14,16H2,1-2H3/t17-/m0/s1
InChIKeyNRRCYKMIUQAEIZ-KRWDZBQOSA-N
XLogP3.79
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone (CID 92993721) is cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone is COc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C5CCC5)[C@@H](C)C4)n23)c1.
What is the InChIKey of cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is NRRCYKMIUQAEIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-16-30(13-14-31(17)25(33)18-7-5-8-18)26-27-22-12-4-3-11-21(22)24-29-28-23(32(24)26)19-9-6-10-20(15-19)34-2/h3-4,6,9-12,15,17-18H,5,7-8,13-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 92993721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).