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

C21H29N3O4 — CID 45104944

IUPAC4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one
SMILESCc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCOCC3)ccc12
InChIInChI=1S/C21H29N3O4/c1-16-18-4-3-17(27-14-11-23-9-12-26-13-10-23)15-19(18)28-21(25)20(16)24-7-5-22(2)6-8-24/h3-4,15H,5-14H2,1-2H3
InChIKeyQRHAFJKVYDQWPU-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.56
Rot. Bonds5

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

4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one (PubChem CID 45104944) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one.

Molecular Properties

Compound Name4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one
PubChem CID45104944
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one
SMILESCc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCOCC3)ccc12
InChIInChI=1S/C21H29N3O4/c1-16-18-4-3-17(27-14-11-23-9-12-26-13-10-23)15-19(18)28-21(25)20(16)24-7-5-22(2)6-8-24/h3-4,15H,5-14H2,1-2H3
InChIKeyQRHAFJKVYDQWPU-UHFFFAOYSA-N
XLogP1.56
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2H-1-Benzopyran-2-one, 4-methyl-7-(2-(1-piperidinyl)ethoxy)-
CID 915272
4-Methyl-5,7-bis(2-(4-morpholinyl)ethoxy)-2H-1-benzopyran-2-one
CID 65686
7-[2-(diethylamino)ethoxy]-2H-chromen-2-one
CID 242288
5,7-dihydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104633
3-(4-Ethylpiperazin-1-yl)-5,7-dihydroxy-4-methyl-2H-chromen-2-one
CID 45104634
7-Hydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104750
5-Hydroxy-7-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104844
5,7-Dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104845
4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-(piperidin-1-yl)ethoxy)-2H-chromen-2-one
CID 45104945
7-hydroxy-5-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 72375487
4-methyl-7-(2-((2-morpholinoethyl)thio)ethoxy)-2H-chromen-2-one
CID 661067
4-Methyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
CID 721294

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one?
The IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one (CID 45104944) is 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one.
What is the SMILES notation for 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one?
The canonical SMILES for 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one is Cc1c(N2CCN(C)CC2)c(=O)oc2cc(OCCN3CCOCC3)ccc12.
What is the InChIKey of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one?
The InChIKey is QRHAFJKVYDQWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16-18-4-3-17(27-14-11-23-9-12-26-13-10-23)15-19(18)28-21(25)20(16)24-7-5-22(2)6-8-24/h3-4,15H,5-14H2,1-2H3.
What are the key properties of 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one?
4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one has a molecular weight of 387.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin-4-ylethoxy)chromen-2-one is sourced from PubChem (CID 45104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).