N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C29H30N2O6 — CID 46873302

IUPACN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32)
InChIKeyDJNFXDVLZICZSZ-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.98
Rot. Bonds9

About N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 46873302) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID46873302
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC NameN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCN(C)C)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32)
InChIKeyDJNFXDVLZICZSZ-UHFFFAOYSA-N
XLogP4.98
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-methylcarbamate
CID 10672184
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10507720
Novobiocic Acid
CID 54691348
1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]amino]acetyl]-2-methylphenoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 168291206
3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethoxy]-8-methoxy-6H-benzo[c]chromen-6-one
CID 1289928
2-Benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11114030
2-benzyl-6-methoxy-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 44451820
[6-Methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate
CID 44629117
4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 46872861
3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 46872984
4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 46873095
4-methoxy-N-(8-methoxy-2-oxo-7-piperidin-3-yloxychromen-3-yl)-3-(3-methoxyphenyl)benzamide
CID 46873196

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 46873302) is N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCCN(C)C)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is DJNFXDVLZICZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32).
What are the key properties of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 502.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 46873302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).