7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one

C24H26N2O4 — CID 7610793

IUPAC7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C24H26N2O4/c1-17-14-23(27)30-22-15-20(8-9-21(17)22)29-18(2)24(28)26-12-10-25(11-13-26)16-19-6-4-3-5-7-19/h3-9,14-15,18H,10-13,16H2,1-2H3/t18-/m1/s1
InChIKeySGINSRNXMQYCPE-GOSISDBHSA-N
MW406.48 g/mol
LogP3.21
Rot. Bonds5

About 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one

7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one (PubChem CID 7610793) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
PubChem CID7610793
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C24H26N2O4/c1-17-14-23(27)30-22-15-20(8-9-21(17)22)29-18(2)24(28)26-12-10-25(11-13-26)16-19-6-4-3-5-7-19/h3-9,14-15,18H,10-13,16H2,1-2H3/t18-/m1/s1
InChIKeySGINSRNXMQYCPE-GOSISDBHSA-N
XLogP3.21
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-ethyl-7-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxychromen-2-one
CID 171912720
7-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 1178038
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
CID 171388634
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
CID 171912201
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one (CID 7610793) is 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)ccc12.
What is the InChIKey of 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The InChIKey is SGINSRNXMQYCPE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17-14-23(27)30-22-15-20(8-9-21(17)22)29-18(2)24(28)26-12-10-25(11-13-26)16-19-6-4-3-5-7-19/h3-9,14-15,18H,10-13,16H2,1-2H3/t18-/m1/s1.
What are the key properties of 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one has a molecular weight of 406.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 7610793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).