N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide

C21H25NO5 — CID 98139928

IUPACN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
SMILESCC1(C)CC(=O)c2c(O)cc(OCC(=O)NC[C@H]3C[C@@H]4C=C[C@@H]3C4)cc2O1
InChIInChI=1S/C21H25NO5/c1-21(2)9-17(24)20-16(23)7-15(8-18(20)27-21)26-11-19(25)22-10-14-6-12-3-4-13(14)5-12/h3-4,7-8,12-14,23H,5-6,9-11H2,1-2H3,(H,22,25)/t12-,13-,14-/m1/s1
InChIKeyYCAGUWDRFBTYQR-MGPQQGTHSA-N
MW371.43 g/mol
LogP2.84
Rot. Bonds5

About N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide

N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide (PubChem CID 98139928) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
PubChem CID98139928
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
SMILESCC1(C)CC(=O)c2c(O)cc(OCC(=O)NC[C@H]3C[C@@H]4C=C[C@@H]3C4)cc2O1
InChIInChI=1S/C21H25NO5/c1-21(2)9-17(24)20-16(23)7-15(8-18(20)27-21)26-11-19(25)22-10-14-6-12-3-4-13(14)5-12/h3-4,7-8,12-14,23H,5-6,9-11H2,1-2H3,(H,22,25)/t12-,13-,14-/m1/s1
InChIKeyYCAGUWDRFBTYQR-MGPQQGTHSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 39377935
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CID 51809122
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2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 45369561
N-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
CID 110207200
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97487705
7-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethoxy]-5-hydroxy-2,2-dimethyl-3H-chromen-4-one
CID 124939127
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 98139915
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CID 117069117
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731832
diethyl 2-[(2,2,5-trimethyl-4-oxo-3H-chromen-7-yl)oxy]propanedioate
CID 3719169
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-(3-hydroxyphenyl)oxamide
CID 51972824

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide?
The IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide (CID 98139928) is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide.
What is the SMILES notation for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide?
The canonical SMILES for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide is CC1(C)CC(=O)c2c(O)cc(OCC(=O)NC[C@H]3C[C@@H]4C=C[C@@H]3C4)cc2O1.
What is the InChIKey of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide?
The InChIKey is YCAGUWDRFBTYQR-MGPQQGTHSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2)9-17(24)20-16(23)7-15(8-18(20)27-21)26-11-19(25)22-10-14-6-12-3-4-13(14)5-12/h3-4,7-8,12-14,23H,5-6,9-11H2,1-2H3,(H,22,25)/t12-,13-,14-/m1/s1.
What are the key properties of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide?
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide has a molecular weight of 371.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide is sourced from PubChem (CID 98139928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).