8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one

C30H34N4O2 — CID 170270205

IUPAC8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
SMILESCc1cc(CNC2(C)CCC2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12
InChIInChI=1S/C30H34N4O2/c1-19-14-30(15-19,28-33-32-18-34(28)4)23-8-5-7-22(13-23)25-17-36-27-20(2)11-21(12-24(27)26(25)35)16-31-29(3)9-6-10-29/h5,7-8,11-13,17-19,31H,6,9-10,14-16H2,1-4H3
InChIKeyKTQXWMYOQVQUSK-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.65
Rot. Bonds6

About 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one

8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one (PubChem CID 170270205) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one.

Molecular Properties

Compound Name8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
PubChem CID170270205
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one
SMILESCc1cc(CNC2(C)CCC2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12
InChIInChI=1S/C30H34N4O2/c1-19-14-30(15-19,28-33-32-18-34(28)4)23-8-5-7-22(13-23)25-17-36-27-20(2)11-21(12-24(27)26(25)35)16-31-29(3)9-6-10-29/h5,7-8,11-13,17-19,31H,6,9-10,14-16H2,1-4H3
InChIKeyKTQXWMYOQVQUSK-UHFFFAOYSA-N
XLogP5.65
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
The IUPAC name of 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one (CID 170270205) is 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one.
What is the SMILES notation for 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
The canonical SMILES for 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one is Cc1cc(CNC2(C)CCC2)cc2c(=O)c(-c3cccc(C4(c5nncn5C)CC(C)C4)c3)coc12.
What is the InChIKey of 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
The InChIKey is KTQXWMYOQVQUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-19-14-30(15-19,28-33-32-18-34(28)4)23-8-5-7-22(13-23)25-17-36-27-20(2)11-21(12-24(27)26(25)35)16-31-29(3)9-6-10-29/h5,7-8,11-13,17-19,31H,6,9-10,14-16H2,1-4H3.
What are the key properties of 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one?
8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one has a molecular weight of 482.63 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]chromen-4-one is sourced from PubChem (CID 170270205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).