N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide

C46H50N4O10 — CID 54577222

IUPACN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)cc1-c1cc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)ccc1OC
InChIInChI=1S/C46H50N4O10/c1-27-37(57-21-9-19-49(3)4)15-11-29-25-35(45(53)59-41(27)29)47-43(51)31-13-17-39(55-7)33(23-31)34-24-32(14-18-40(34)56-8)44(52)48-36-26-30-12-16-38(58-22-10-20-50(5)6)28(2)42(30)60-46(36)54/h11-18,23-26H,9-10,19-22H2,1-8H3,(H,47,51)(H,48,52)
InChIKeyUNOFQKXOGNSRNM-UHFFFAOYSA-N
MW818.92 g/mol
LogP7.37
Rot. Bonds17

About N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide

N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide (PubChem CID 54577222) has the molecular formula C46H50N4O10 and a molecular weight of 818.92 g/mol. Its IUPAC name is N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
PubChem CID54577222
Molecular FormulaC46H50N4O10
Molecular Weight818.92 g/mol
Exact Mass818.35
IUPAC NameN-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)cc1-c1cc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)ccc1OC
InChIInChI=1S/C46H50N4O10/c1-27-37(57-21-9-19-49(3)4)15-11-29-25-35(45(53)59-41(27)29)47-43(51)31-13-17-39(55-7)33(23-31)34-24-32(14-18-40(34)56-8)44(52)48-36-26-30-12-16-38(58-22-10-20-50(5)6)28(2)42(30)60-46(36)54/h11-18,23-26H,9-10,19-22H2,1-8H3,(H,47,51)(H,48,52)
InChIKeyUNOFQKXOGNSRNM-UHFFFAOYSA-N
XLogP7.37
TPSA162.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.92
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 46873405
N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540515
4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
CID 123712746
benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265987
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260253
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 56680247
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
CID 53259596
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53259052
N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56666582
7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one
CID 58214755

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide?
The IUPAC name of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide (CID 54577222) is N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)cc1-c1cc(C(=O)Nc2cc3ccc(OCCCN(C)C)c(C)c3oc2=O)ccc1OC.
What is the InChIKey of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide?
The InChIKey is UNOFQKXOGNSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O10/c1-27-37(57-21-9-19-49(3)4)15-11-29-25-35(45(53)59-41(27)29)47-43(51)31-13-17-39(55-7)33(23-31)34-24-32(14-18-40(34)56-8)44(52)48-36-26-30-12-16-38(58-22-10-20-50(5)6)28(2)42(30)60-46(36)54/h11-18,23-26H,9-10,19-22H2,1-8H3,(H,47,51)(H,48,52).
What are the key properties of N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide?
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide has a molecular weight of 818.92 g/mol, XLogP of 7.37, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide is sourced from PubChem (CID 54577222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).