7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one

C23H30N2O4 — CID 27248157

IUPAC7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2cc1C(C)C
InChIInChI=1S/C23H30N2O4/c1-15(2)18-13-19-17(12-22(26)29-21(19)11-16(18)3)14-24-6-8-25(9-7-24)23(27)20-5-4-10-28-20/h11-13,15,20H,4-10,14H2,1-3H3/t20-/m1/s1
InChIKeyMKEJVZICOMXODP-HXUWFJFHSA-N
MW398.50 g/mol
LogP3.05
Rot. Bonds4

About 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one

7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one (PubChem CID 27248157) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
PubChem CID27248157
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2cc1C(C)C
InChIInChI=1S/C23H30N2O4/c1-15(2)18-13-19-17(12-22(26)29-21(19)11-16(18)3)14-24-6-8-25(9-7-24)23(27)20-5-4-10-28-20/h11-13,15,20H,4-10,14H2,1-3H3/t20-/m1/s1
InChIKeyMKEJVZICOMXODP-HXUWFJFHSA-N
XLogP3.05
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one with MolForge

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Related Compounds

4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
[4-[(3-cyclopentyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 136568086
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one (CID 27248157) is 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one?
The InChIKey is MKEJVZICOMXODP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(2)18-13-19-17(12-22(26)29-21(19)11-16(18)3)14-24-6-8-25(9-7-24)23(27)20-5-4-10-28-20/h11-13,15,20H,4-10,14H2,1-3H3/t20-/m1/s1.
What are the key properties of 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one?
7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one has a molecular weight of 398.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 27248157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).