2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide

C25H28N2O8 — CID 74332938

IUPAC2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide
SMILESCOC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4ccccc4N)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C25H28N2O8/c1-12-17(33-24-19(29)18(28)21(32-4)25(2,3)35-24)10-9-13-11-16(23(31)34-20(12)13)27-22(30)14-7-5-6-8-15(14)26/h5-11,18-19,21,24,28-29H,26H2,1-4H3,(H,27,30)
InChIKeyYRVOGHAJRKHBDX-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.19
Rot. Bonds5

About 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide

2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide (PubChem CID 74332938) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide
PubChem CID74332938
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide
SMILESCOC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4ccccc4N)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C25H28N2O8/c1-12-17(33-24-19(29)18(28)21(32-4)25(2,3)35-24)10-9-13-11-16(23(31)34-20(12)13)27-22(30)14-7-5-6-8-15(14)26/h5-11,18-19,21,24,28-29H,26H2,1-4H3,(H,27,30)
InChIKeyYRVOGHAJRKHBDX-UHFFFAOYSA-N
XLogP2.19
TPSA153.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
CID 74317412
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
[(3R,4S,5R,6R)-5-hydroxy-6-[3-(1H-indole-2-carbonylamino)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770546
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
CID 58214726
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
CID 58214585
N-[7-[(2R,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-2-phenylacetamide
CID 88958094
N-[7-[[(4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]-3-iodo-4-methoxybenzamide
CID 88581532
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
CID 58214572
N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]pent-4-enamide
CID 101415943
[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 160734002
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155
[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158489704

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The IUPAC name of 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide (CID 74332938) is 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide is COC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4ccccc4N)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The InChIKey is YRVOGHAJRKHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-12-17(33-24-19(29)18(28)21(32-4)25(2,3)35-24)10-9-13-11-16(23(31)34-20(12)13)27-22(30)14-7-5-6-8-15(14)26/h5-11,18-19,21,24,28-29H,26H2,1-4H3,(H,27,30).
What are the key properties of 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide?
2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide has a molecular weight of 484.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 74332938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).