6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one

C24H33N3O3 — CID 36900963

IUPAC6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)c2cc1C
InChIInChI=1S/C24H33N3O3/c1-17-12-21-20(14-24(29)30-22(21)13-18(17)2)15-25-8-10-26(11-9-25)16-23(28)27-7-5-4-6-19(27)3/h12-14,19H,4-11,15-16H2,1-3H3/t19-/m0/s1
InChIKeyYQWBRDJVPAHRIM-IBGZPJMESA-N
MW411.55 g/mol
LogP2.93
Rot. Bonds4

About 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one

6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one (PubChem CID 36900963) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
PubChem CID36900963
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)c2cc1C
InChIInChI=1S/C24H33N3O3/c1-17-12-21-20(14-24(29)30-22(21)13-18(17)2)15-25-8-10-26(11-9-25)16-23(28)27-7-5-4-6-19(27)3/h12-14,19H,4-11,15-16H2,1-3H3/t19-/m0/s1
InChIKeyYQWBRDJVPAHRIM-IBGZPJMESA-N
XLogP2.93
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one with MolForge

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Related Compounds

6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one (CID 36900963) is 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is YQWBRDJVPAHRIM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17-12-21-20(14-24(29)30-22(21)13-18(17)2)15-25-8-10-26(11-9-25)16-23(28)27-7-5-4-6-19(27)3/h12-14,19H,4-11,15-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 411.55 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 36900963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).