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

C32H40N6O2 — CID 170271337

IUPAC3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCNc1cc(C2(c3nncn3C)CC(C)C2)cc(-c2coc3c(C)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1
InChIInChI=1S/C32H40N6O2/c1-6-33-28-13-24(32(14-21(3)15-32)31-36-34-19-37(31)5)12-27(35-28)26-18-40-30-22(4)10-23(11-25(30)29(26)39)17-38-9-7-8-20(2)16-38/h10-13,18-21H,6-9,14-17H2,1-5H3,(H,33,35)/t20-,21?,32?/m0/s1
InChIKeyGIRYVGRJRVMFDP-LPRQPMGJSA-N
MW540.71 g/mol
LogP5.67
Rot. Bonds7

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

3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 170271337) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID170271337
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCNc1cc(C2(c3nncn3C)CC(C)C2)cc(-c2coc3c(C)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1
InChIInChI=1S/C32H40N6O2/c1-6-33-28-13-24(32(14-21(3)15-32)31-36-34-19-37(31)5)12-27(35-28)26-18-40-30-22(4)10-23(11-25(30)29(26)39)17-38-9-7-8-20(2)16-38/h10-13,18-21H,6-9,14-17H2,1-5H3,(H,33,35)/t20-,21?,32?/m0/s1
InChIKeyGIRYVGRJRVMFDP-LPRQPMGJSA-N
XLogP5.67
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-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 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 170271337) is 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is CCNc1cc(C2(c3nncn3C)CC(C)C2)cc(-c2coc3c(C)cc(CN4CCC[C@H](C)C4)cc3c2=O)n1.
What is the InChIKey of 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is GIRYVGRJRVMFDP-LPRQPMGJSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-6-33-28-13-24(32(14-21(3)15-32)31-36-34-19-37(31)5)12-27(35-28)26-18-40-30-22(4)10-23(11-25(30)29(26)39)17-38-9-7-8-20(2)16-38/h10-13,18-21H,6-9,14-17H2,1-5H3,(H,33,35)/t20-,21?,32?/m0/s1.
What are the key properties of 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 540.71 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 170271337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).