(2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate

C46H38N6O10 — CID 163249122

IUPAC(2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate
SMILESCOc1cncc(CN(CCc2ccc(NC(=O)c3ccc(C(=O)OCc4coc(=O)o4)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc2)Cc2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C46H38N6O10/c1-51-39-14-9-29(17-32(39)22-48-51)24-52(25-30-18-34(58-2)23-47-21-30)16-15-28-7-11-33(12-8-28)49-43(54)36-13-10-31(45(56)59-26-35-27-60-46(57)61-35)19-38(36)50-44(55)42-20-40(53)37-5-3-4-6-41(37)62-42/h3-14,17-23,27H,15-16,24-26H2,1-2H3,(H,49,54)(H,50,55)
InChIKeyRPOIZIOPLZAMLH-UHFFFAOYSA-N
MW834.84 g/mol
LogP6.74
Rot. Bonds15

About (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate

(2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate (PubChem CID 163249122) has the molecular formula C46H38N6O10 and a molecular weight of 834.84 g/mol. Its IUPAC name is (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate
PubChem CID163249122
Molecular FormulaC46H38N6O10
Molecular Weight834.84 g/mol
Exact Mass834.26
IUPAC Name(2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate
SMILESCOc1cncc(CN(CCc2ccc(NC(=O)c3ccc(C(=O)OCc4coc(=O)o4)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc2)Cc2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C46H38N6O10/c1-51-39-14-9-29(17-32(39)22-48-51)24-52(25-30-18-34(58-2)23-47-21-30)16-15-28-7-11-33(12-8-28)49-43(54)36-13-10-31(45(56)59-26-35-27-60-46(57)61-35)19-38(36)50-44(55)42-20-40(53)37-5-3-4-6-41(37)62-42/h3-14,17-23,27H,15-16,24-26H2,1-2H3,(H,49,54)(H,50,55)
InChIKeyRPOIZIOPLZAMLH-UHFFFAOYSA-N
XLogP6.74
TPSA201.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.84
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163248955
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
4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
CID 163249004
N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide
CID 165101493
N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 165086107
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
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-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-7-yl)methyl-(1,3-thiazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163249043
N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249163
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-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728898

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
The IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate (CID 163249122) is (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate.
What is the SMILES notation for (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
The canonical SMILES for (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate is COc1cncc(CN(CCc2ccc(NC(=O)c3ccc(C(=O)OCc4coc(=O)o4)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc2)Cc2ccc3c(cnn3C)c2)c1.
What is the InChIKey of (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
The InChIKey is RPOIZIOPLZAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O10/c1-51-39-14-9-29(17-32(39)22-48-51)24-52(25-30-18-34(58-2)23-47-21-30)16-15-28-7-11-33(12-8-28)49-43(54)36-13-10-31(45(56)59-26-35-27-60-46(57)61-35)19-38(36)50-44(55)42-20-40(53)37-5-3-4-6-41(37)62-42/h3-14,17-23,27H,15-16,24-26H2,1-2H3,(H,49,54)(H,50,55).
What are the key properties of (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate?
(2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate has a molecular weight of 834.84 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxol-4-yl)methyl 4-[[4-[2-[(5-methoxy-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 163249122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).