7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one

C25H22N2O5 — CID 23608188

IUPAC7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H22N2O5/c1-16-6-7-19-18(14-23(28)31-22(19)12-16)15-26-8-10-27(11-9-26)24(29)20-13-17-4-2-3-5-21(17)32-25(20)30/h2-7,12-14H,8-11,15H2,1H3
InChIKeyLFBSCWAXUJZEHI-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.17
Rot. Bonds3

About 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one

7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 23608188) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID23608188
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H22N2O5/c1-16-6-7-19-18(14-23(28)31-22(19)12-16)15-26-8-10-27(11-9-26)24(29)20-13-17-4-2-3-5-21(17)32-25(20)30/h2-7,12-14H,8-11,15H2,1H3
InChIKeyLFBSCWAXUJZEHI-UHFFFAOYSA-N
XLogP3.17
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 17399460
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one (CID 23608188) is 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one is Cc1ccc2c(CN3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is LFBSCWAXUJZEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16-6-7-19-18(14-23(28)31-22(19)12-16)15-26-8-10-27(11-9-26)24(29)20-13-17-4-2-3-5-21(17)32-25(20)30/h2-7,12-14H,8-11,15H2,1H3.
What are the key properties of 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one?
7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 430.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 23608188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).