4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one

C22H31N3O3 — CID 45104945

IUPAC4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one
SMILESCc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCCCC3)ccc12
InChIInChI=1S/C22H31N3O3/c1-17-19-7-6-18(27-15-14-24-8-4-3-5-9-24)16-20(19)28-22(26)21(17)25-12-10-23(2)11-13-25/h6-7,16H,3-5,8-15H2,1-2H3
InChIKeyNHBGIVPHKOJTLA-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.72
Rot. Bonds5

About 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one

4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one (PubChem CID 45104945) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one.

Molecular Properties

Compound Name4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one
PubChem CID45104945
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one
SMILESCc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCCCC3)ccc12
InChIInChI=1S/C22H31N3O3/c1-17-19-7-6-18(27-15-14-24-8-4-3-5-9-24)16-20(19)28-22(26)21(17)25-12-10-23(2)11-13-25/h6-7,16H,3-5,8-15H2,1-2H3
InChIKeyNHBGIVPHKOJTLA-UHFFFAOYSA-N
XLogP2.72
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one?
The IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one (CID 45104945) is 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one.
What is the SMILES notation for 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one?
The canonical SMILES for 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one is Cc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCCCC3)ccc12.
What is the InChIKey of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one?
The InChIKey is NHBGIVPHKOJTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-17-19-7-6-18(27-15-14-24-8-4-3-5-9-24)16-20(19)28-22(26)21(17)25-12-10-23(2)11-13-25/h6-7,16H,3-5,8-15H2,1-2H3.
What are the key properties of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one?
4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one has a molecular weight of 385.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-piperidin-1-ylethoxy)chromen-2-one is sourced from PubChem (CID 45104945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).