8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

C30H35N5O2 — CID 170270208

IUPAC8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cc(C4(c5nncn5C)CC(C)C4)ccn3)coc12
InChIInChI=1S/C30H35N5O2/c1-19-6-5-9-35(15-19)16-22-10-21(3)28-24(11-22)27(36)25(17-37-28)26-12-23(7-8-31-26)30(13-20(2)14-30)29-33-32-18-34(29)4/h7-8,10-12,17-20H,5-6,9,13-16H2,1-4H3/t19-,20?,30?/m0/s1
InChIKeyRWRJSFNKKXZTGJ-BVSSOPRRSA-N
MW497.64 g/mol
LogP5.24
Rot. Bonds5

About 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 170270208) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID170270208
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cc(C4(c5nncn5C)CC(C)C4)ccn3)coc12
InChIInChI=1S/C30H35N5O2/c1-19-6-5-9-35(15-19)16-22-10-21(3)28-24(11-22)27(36)25(17-37-28)26-12-23(7-8-31-26)30(13-20(2)14-30)29-33-32-18-34(29)4/h7-8,10-12,17-20H,5-6,9,13-16H2,1-4H3/t19-,20?,30?/m0/s1
InChIKeyRWRJSFNKKXZTGJ-BVSSOPRRSA-N
XLogP5.24
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 170270208) is 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cc(C4(c5nncn5C)CC(C)C4)ccn3)coc12.
What is the InChIKey of 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is RWRJSFNKKXZTGJ-BVSSOPRRSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-19-6-5-9-35(15-19)16-22-10-21(3)28-24(11-22)27(36)25(17-37-28)26-12-23(7-8-31-26)30(13-20(2)14-30)29-33-32-18-34(29)4/h7-8,10-12,17-20H,5-6,9,13-16H2,1-4H3/t19-,20?,30?/m0/s1.
What are the key properties of 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 497.64 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 170270208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).