(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate

C24H27NO5 — CID 42903813

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1cc(=O)oc4cc(C)ccc14)(C3)C2
InChIInChI=1S/C24H27NO5/c1-14-3-4-19-18(7-21(27)30-20(19)5-14)12-29-22(28)23-8-16-6-17(9-23)11-24(10-16,13-23)25-15(2)26/h3-5,7,16-17H,6,8-13H2,1-2H3,(H,25,26)
InChIKeyCVGGUYTXZKVRCI-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.62
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate (PubChem CID 42903813) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
PubChem CID42903813
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1cc(=O)oc4cc(C)ccc14)(C3)C2
InChIInChI=1S/C24H27NO5/c1-14-3-4-19-18(7-21(27)30-20(19)5-14)12-29-22(28)23-8-16-6-17(9-23)11-24(10-16,13-23)25-15(2)26/h3-5,7,16-17H,6,8-13H2,1-2H3,(H,25,26)
InChIKeyCVGGUYTXZKVRCI-UHFFFAOYSA-N
XLogP3.62
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271046
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843983
(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2453151
4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
CID 7536831
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55731858
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate (CID 42903813) is (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCc1cc(=O)oc4cc(C)ccc14)(C3)C2.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The InChIKey is CVGGUYTXZKVRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-14-3-4-19-18(7-21(27)30-20(19)5-14)12-29-22(28)23-8-16-6-17(9-23)11-24(10-16,13-23)25-15(2)26/h3-5,7,16-17H,6,8-13H2,1-2H3,(H,25,26).
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 42903813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).