N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide

C47H47N5O9 — CID 164728907

IUPACN-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
SMILESCOc1cc(NC(=O)C2CC(=O)c3ccccc3O2)c(C(=O)Nc2ccc(CCN(Cc3cccc(-n4ccnc4)c3)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C47H47N5O9/c1-56-40-24-36(37(25-41(40)57-2)50-47(55)44-26-38(53)35-11-6-7-12-39(35)61-44)46(54)49-33-15-13-30(14-16-33)17-19-51(27-31-9-8-10-34(21-31)52-20-18-48-29-52)28-32-22-42(58-3)45(60-5)43(23-32)59-4/h6-16,18,20-25,29,44H,17,19,26-28H2,1-5H3,(H,49,54)(H,50,55)
InChIKeyRIHNMBWIPXKFOP-UHFFFAOYSA-N
MW825.92 g/mol
LogP7.39
Rot. Bonds17

About N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide

N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide (PubChem CID 164728907) has the molecular formula C47H47N5O9 and a molecular weight of 825.92 g/mol. Its IUPAC name is N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
PubChem CID164728907
Molecular FormulaC47H47N5O9
Molecular Weight825.92 g/mol
Exact Mass825.34
IUPAC NameN-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
SMILESCOc1cc(NC(=O)C2CC(=O)c3ccccc3O2)c(C(=O)Nc2ccc(CCN(Cc3cccc(-n4ccnc4)c3)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C47H47N5O9/c1-56-40-24-36(37(25-41(40)57-2)50-47(55)44-26-38(53)35-11-6-7-12-39(35)61-44)46(54)49-33-15-13-30(14-16-33)17-19-51(27-31-9-8-10-34(21-31)52-20-18-48-29-52)28-32-22-42(58-3)45(60-5)43(23-32)59-4/h6-16,18,20-25,29,44H,17,19,26-28H2,1-5H3,(H,49,54)(H,50,55)
InChIKeyRIHNMBWIPXKFOP-UHFFFAOYSA-N
XLogP7.39
TPSA151.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.92
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 169005751
N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249024
N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728898
N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728870
N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728864
N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728912
N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 169005703
N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728922
trans-(1S,2S)-N-[(3-imidazol-1-ylphenyl)methyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 95769974
N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249163
N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 169005698
N-[2-[[4-[2-[(5-chloro-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249087

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The IUPAC name of N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide (CID 164728907) is N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide is COc1cc(NC(=O)C2CC(=O)c3ccccc3O2)c(C(=O)Nc2ccc(CCN(Cc3cccc(-n4ccnc4)c3)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The InChIKey is RIHNMBWIPXKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N5O9/c1-56-40-24-36(37(25-41(40)57-2)50-47(55)44-26-38(53)35-11-6-7-12-39(35)61-44)46(54)49-33-15-13-30(14-16-33)17-19-51(27-31-9-8-10-34(21-31)52-20-18-48-29-52)28-32-22-42(58-3)45(60-5)43(23-32)59-4/h6-16,18,20-25,29,44H,17,19,26-28H2,1-5H3,(H,49,54)(H,50,55).
What are the key properties of N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide has a molecular weight of 825.92 g/mol, XLogP of 7.39, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxo-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 164728907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).