6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one

C25H30ClN3O2 — CID 46954420

IUPAC6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
SMILESCC1(C)CC(N(Cc2ccncc2)Cc2coc3ccc(Cl)cc3c2=O)CC(C)(C)N1
InChIInChI=1S/C25H30ClN3O2/c1-24(2)12-20(13-25(3,4)28-24)29(14-17-7-9-27-10-8-17)15-18-16-31-22-6-5-19(26)11-21(22)23(18)30/h5-11,16,20,28H,12-15H2,1-4H3
InChIKeyDVXJNNJJLVLBSB-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.15
Rot. Bonds5

About 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one

6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one (PubChem CID 46954420) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
PubChem CID46954420
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
SMILESCC1(C)CC(N(Cc2ccncc2)Cc2coc3ccc(Cl)cc3c2=O)CC(C)(C)N1
InChIInChI=1S/C25H30ClN3O2/c1-24(2)12-20(13-25(3,4)28-24)29(14-17-7-9-27-10-8-17)15-18-16-31-22-6-5-19(26)11-21(22)23(18)30/h5-11,16,20,28H,12-15H2,1-4H3
InChIKeyDVXJNNJJLVLBSB-UHFFFAOYSA-N
XLogP5.15
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
The IUPAC name of 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one (CID 46954420) is 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one.
What is the SMILES notation for 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
The canonical SMILES for 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one is CC1(C)CC(N(Cc2ccncc2)Cc2coc3ccc(Cl)cc3c2=O)CC(C)(C)N1.
What is the InChIKey of 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
The InChIKey is DVXJNNJJLVLBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-24(2)12-20(13-25(3,4)28-24)29(14-17-7-9-27-10-8-17)15-18-16-31-22-6-5-19(26)11-21(22)23(18)30/h5-11,16,20,28H,12-15H2,1-4H3.
What are the key properties of 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one has a molecular weight of 439.99 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one is sourced from PubChem (CID 46954420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).