N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

C38H35N5O6 — CID 169005698

IUPACN-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cnn(-c4ccccc4)c3)cc2)cc1OC
InChIInChI=1S/C38H35N5O6/c1-42(23-26-22-39-43(24-26)28-9-5-4-6-10-28)18-17-25-13-15-27(16-14-25)40-37(45)30-19-34(47-2)35(48-3)20-31(30)41-38(46)36-21-32(44)29-11-7-8-12-33(29)49-36/h4-16,19-22,24H,17-18,23H2,1-3H3,(H,40,45)(H,41,46)
InChIKeyAEQDJMWINNROLK-UHFFFAOYSA-N
MW657.73 g/mol
LogP6.18
Rot. Bonds12

About N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 169005698) has the molecular formula C38H35N5O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
PubChem CID169005698
Molecular FormulaC38H35N5O6
Molecular Weight657.73 g/mol
Exact Mass657.26
IUPAC NameN-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cnn(-c4ccccc4)c3)cc2)cc1OC
InChIInChI=1S/C38H35N5O6/c1-42(23-26-22-39-43(24-26)28-9-5-4-6-10-28)18-17-25-13-15-27(16-14-25)40-37(45)30-19-34(47-2)35(48-3)20-31(30)41-38(46)36-21-32(44)29-11-7-8-12-33(29)49-36/h4-16,19-22,24H,17-18,23H2,1-3H3,(H,40,45)(H,41,46)
InChIKeyAEQDJMWINNROLK-UHFFFAOYSA-N
XLogP6.18
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 164728924
N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163249168
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-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 165086107
N-[4-ethoxy-2-[(4-ethylphenyl)carbamoyl]-5-methoxyphenyl]-4-oxochromene-2-carboxamide
CID 174055483
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-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249163
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-[(5-chloro-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249087
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

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (CID 169005698) is N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cnn(-c4ccccc4)c3)cc2)cc1OC.
What is the InChIKey of N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
The InChIKey is AEQDJMWINNROLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O6/c1-42(23-26-22-39-43(24-26)28-9-5-4-6-10-28)18-17-25-13-15-27(16-14-25)40-37(45)30-19-34(47-2)35(48-3)20-31(30)41-38(46)36-21-32(44)29-11-7-8-12-33(29)49-36/h4-16,19-22,24H,17-18,23H2,1-3H3,(H,40,45)(H,41,46).
What are the key properties of N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 657.73 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 169005698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).