4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one

C27H34N2O4 — CID 46262763

IUPAC4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN3CCN(C(=O)CC45CC6CC(CC(C6)C4)C5)CC3)c2c1
InChIInChI=1S/C27H34N2O4/c1-32-22-2-3-24-23(12-22)21(11-26(31)33-24)17-28-4-6-29(7-5-28)25(30)16-27-13-18-8-19(14-27)10-20(9-18)15-27/h2-3,11-12,18-20H,4-10,13-17H2,1H3
InChIKeyWJIBAASQTUEOMX-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.05
Rot. Bonds5

About 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one

4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one (PubChem CID 46262763) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
PubChem CID46262763
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN3CCN(C(=O)CC45CC6CC(CC(C6)C4)C5)CC3)c2c1
InChIInChI=1S/C27H34N2O4/c1-32-22-2-3-24-23(12-22)21(11-26(31)33-24)17-28-4-6-29(7-5-28)25(30)16-27-13-18-8-19(14-27)10-20(9-18)15-27/h2-3,11-12,18-20H,4-10,13-17H2,1H3
InChIKeyWJIBAASQTUEOMX-UHFFFAOYSA-N
XLogP4.05
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.05
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

6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6462906
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
CID 9265799
4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55477960
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
1-cyclohexyl-4-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 23608172
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251268
4-(2-bromoethyl)-6-methoxychromen-2-one
CID 174375390
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one (CID 46262763) is 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(CN3CCN(C(=O)CC45CC6CC(CC(C6)C4)C5)CC3)c2c1.
What is the InChIKey of 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one?
The InChIKey is WJIBAASQTUEOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-32-22-2-3-24-23(12-22)21(11-26(31)33-24)17-28-4-6-29(7-5-28)25(30)16-27-13-18-8-19(14-27)10-20(9-18)15-27/h2-3,11-12,18-20H,4-10,13-17H2,1H3.
What are the key properties of 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one?
4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one has a molecular weight of 450.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one is sourced from PubChem (CID 46262763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).