8-methyl-3-[6-methyl-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

C31H37N5O2 — CID 170270209

IUPAC8-methyl-3-[6-methyl-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(C2(c3nncn3C)CC(C)C2)cc(-c2coc3c(C)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1
InChIInChI=1S/C31H37N5O2/c1-19-7-6-8-36(15-19)16-23-9-21(3)29-25(11-23)28(37)26(17-38-29)27-12-24(10-22(4)33-27)31(13-20(2)14-31)30-34-32-18-35(30)5/h9-12,17-20H,6-8,13-16H2,1-5H3/t19-,20?,31?/m0/s1
InChIKeyHKVVRUYKNHMTKT-YQTVFLROSA-N
MW511.67 g/mol
LogP5.55
Rot. Bonds5

About 8-methyl-3-[6-methyl-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-[6-methyl-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 170270209) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 8-methyl-3-[6-methyl-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-[6-methyl-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 CID170270209
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name8-methyl-3-[6-methyl-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(C2(c3nncn3C)CC(C)C2)cc(-c2coc3c(C)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1
InChIInChI=1S/C31H37N5O2/c1-19-7-6-8-36(15-19)16-23-9-21(3)29-25(11-23)28(37)26(17-38-29)27-12-24(10-22(4)33-27)31(13-20(2)14-31)30-34-32-18-35(30)5/h9-12,17-20H,6-8,13-16H2,1-5H3/t19-,20?,31?/m0/s1
InChIKeyHKVVRUYKNHMTKT-YQTVFLROSA-N
XLogP5.55
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-methyl-3-[6-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[6-methyl-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-[6-methyl-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 170270209) is 8-methyl-3-[6-methyl-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-[6-methyl-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-[6-methyl-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(C2(c3nncn3C)CC(C)C2)cc(-c2coc3c(C)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1.
What is the InChIKey of 8-methyl-3-[6-methyl-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 HKVVRUYKNHMTKT-YQTVFLROSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-19-7-6-8-36(15-19)16-23-9-21(3)29-25(11-23)28(37)26(17-38-29)27-12-24(10-22(4)33-27)31(13-20(2)14-31)30-34-32-18-35(30)5/h9-12,17-20H,6-8,13-16H2,1-5H3/t19-,20?,31?/m0/s1.
What are the key properties of 8-methyl-3-[6-methyl-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-[6-methyl-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 511.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[6-methyl-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 170270209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).