3-[6-cyclopropyl-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

C33H39N5O2 — CID 170271335

IUPAC3-[6-cyclopropyl-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
SMILESCc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cc(C4(c5nncn5C)CC(C)C4)cc(C4CC4)n3)coc12
InChIInChI=1S/C33H39N5O2/c1-20-6-5-9-38(16-20)17-23-10-22(3)31-26(11-23)30(39)27(18-40-31)29-13-25(12-28(35-29)24-7-8-24)33(14-21(2)15-33)32-36-34-19-37(32)4/h10-13,18-21,24H,5-9,14-17H2,1-4H3/t20-,21?,33?/m0/s1
InChIKeyUJZNXKZLYVNVEC-WFIWVMPHSA-N
MW537.71 g/mol
LogP6.12
Rot. Bonds6

About 3-[6-cyclopropyl-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-cyclopropyl-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 170271335) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[6-cyclopropyl-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-cyclopropyl-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 CID170271335
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name3-[6-cyclopropyl-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
SMILESCc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cc(C4(c5nncn5C)CC(C)C4)cc(C4CC4)n3)coc12
InChIInChI=1S/C33H39N5O2/c1-20-6-5-9-38(16-20)17-23-10-22(3)31-26(11-23)30(39)27(18-40-31)29-13-25(12-28(35-29)24-7-8-24)33(14-21(2)15-33)32-36-34-19-37(32)4/h10-13,18-21,24H,5-9,14-17H2,1-4H3/t20-,21?,33?/m0/s1
InChIKeyUJZNXKZLYVNVEC-WFIWVMPHSA-N
XLogP6.12
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 170271335) is 3-[6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cc(C4(c5nncn5C)CC(C)C4)cc(C4CC4)n3)coc12.
What is the InChIKey of 3-[6-cyclopropyl-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 UJZNXKZLYVNVEC-WFIWVMPHSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-20-6-5-9-38(16-20)17-23-10-22(3)31-26(11-23)30(39)27(18-40-31)29-13-25(12-28(35-29)24-7-8-24)33(14-21(2)15-33)32-36-34-19-37(32)4/h10-13,18-21,24H,5-9,14-17H2,1-4H3/t20-,21?,33?/m0/s1.
What are the key properties of 3-[6-cyclopropyl-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-cyclopropyl-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 537.71 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyl-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 170271335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).