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

C40H36N6O6S — CID 163249043

About 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

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 (PubChem CID 163249043) has the molecular formula C40H36N6O6S and a molecular weight of 728.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163249043
• Molecular Formula: C40H36N6O6S
• Molecular Weight: 728.83 g/mol
• Exact Mass: 728.24
• IUPAC Name: 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
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3cncs3)Cc3cccc4cnn(C)c34)cc2)cc1OC
• InChI: InChI=1S/C40H36N6O6S/c1-45-38-26(20-42-45)7-6-8-27(38)22-46(23-29-21-41-24-53-29)16-15-25-11-13-28(14-12-25)43-39(48)31-17-35(50-2)36(51-3)18-32(31)44-40(49)37-19-33(47)30-9-4-5-10-34(30)52-37/h4-14,17-21,24H,15-16,22-23H2,1-3H3,(H,43,48)(H,44,49)
• InChIKey: UDVXGDAPBCAZLR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.83
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(Cc3cncs3)Cc3cccc4cnn(C)c34)cc2)cc1OC.

What is the InChIKey of 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?

The InChIKey is UDVXGDAPBCAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O6S/c1-45-38-26(20-42-45)7-6-8-27(38)22-46(23-29-21-41-24-53-29)16-15-25-11-13-28(14-12-25)43-39(48)31-17-35(50-2)36(51-3)18-32(31)44-40(49)37-19-33(47)30-9-4-5-10-34(30)52-37/h4-14,17-21,24H,15-16,22-23H2,1-3H3,(H,43,48)(H,44,49).

What are the key properties of 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?

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 has a molecular weight of 728.83 g/mol, XLogP of 6.90, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163249043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).