bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate

C114H109Cl3N18O18 — CID 159609504

About bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate

bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate (PubChem CID 159609504) has the molecular formula C114H109Cl3N18O18 and a molecular weight of 2125.59 g/mol. Its IUPAC name is bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate
• PubChem CID: 159609504
• Molecular Formula: C114H109Cl3N18O18
• Molecular Weight: 2125.59 g/mol
• Exact Mass: 2122.72
• IUPAC Name: bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2cnccc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cnccc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cnccc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3cnccc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3cnccc32)cc1.N#Cc1c(Cl)c2cnccc2[nH]c1=O.NC1CCCCC1
• InChI: InChI=1S/2C23H25N3O4.C19H18N2O5.2C17H12ClN3O2.C9H4ClN3O.C6H13N/c2*1-30-17-9-7-15(8-10-17)14-26-19-11-12-24-13-18(19)21(27)20(23(26)29)22(28)25-16-5-3-2-4-6-16;1-3-26-19(24)16-17(22)14-10-20-9-8-15(14)21(18(16)23)11-12-4-6-13(25-2)7-5-12;2*1-23-12-4-2-11(3-5-12)10-21-15-6-7-20-9-14(15)16(18)13(8-19)17(21)22;10-8-5(3-11)9(14)13-7-1-2-12-4-6(7)8;7-6-4-2-1-3-5-6/h2*7-13,16,27H,2-6,14H2,1H3,(H,25,28);4-10,22H,3,11H2,1-2H3;2*2-7,9H,10H2,1H3;1-2,4H,(H,13,14);6H,1-5,7H2
• InChIKey: MMMOWLQKOLTHIL-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 508.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.59
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate?

The IUPAC name of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate (CID 159609504) is bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate.

What is the SMILES notation for bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate?

The canonical SMILES for bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2cnccc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cnccc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3cnccc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3cnccc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3cnccc32)cc1.N#Cc1c(Cl)c2cnccc2[nH]c1=O.NC1CCCCC1.

What is the InChIKey of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate?

The InChIKey is MMMOWLQKOLTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N3O4.C19H18N2O5.2C17H12ClN3O2.C9H4ClN3O.C6H13N/c2*1-30-17-9-7-15(8-10-17)14-26-19-11-12-24-13-18(19)21(27)20(23(26)29)22(28)25-16-5-3-2-4-6-16;1-3-26-19(24)16-17(22)14-10-20-9-8-15(14)21(18(16)23)11-12-4-6-13(25-2)7-5-12;2*1-23-12-4-2-11(3-5-12)10-21-15-6-7-20-9-14(15)16(18)13(8-19)17(21)22;10-8-5(3-11)9(14)13-7-1-2-12-4-6(7)8;7-6-4-2-1-3-5-6/h2*7-13,16,27H,2-6,14H2,1H3,(H,25,28);4-10,22H,3,11H2,1-2H3;2*2-7,9H,10H2,1H3;1-2,4H,(H,13,14);6H,1-5,7H2.

What are the key properties of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate?

bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate has a molecular weight of 2125.59 g/mol, XLogP of 17.46, 21 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,6-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 159609504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).