bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate

C114H109Cl3N18O18 — CID 158118334

IUPACbis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3ccncc32)cc1.N#Cc1c(Cl)c2ccncc2[nH]c1=O.NC1CCCCC1
InChIInChI=1S/2C23H25N3O4.C19H18N2O5.2C17H12ClN3O2.C9H4ClN3O.C6H13N/c2*1-30-17-9-7-15(8-10-17)14-26-19-13-24-12-11-18(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)14-8-9-20-10-15(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)10-21-15-9-20-7-6-13(15)16(18)14(8-19)17(21)22;10-8-5-1-2-12-4-7(5)13-9(14)6(8)3-11;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
InChIKeyFRHKJISNFRVCDR-UHFFFAOYSA-N
MW2125.59 g/mol
LogP17.46
Rot. Bonds21

About bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate

bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate (PubChem CID 158118334) 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-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namebis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate
PubChem CID158118334
Molecular FormulaC114H109Cl3N18O18
Molecular Weight2125.59 g/mol
Exact Mass2122.72
IUPAC Namebis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3ccncc32)cc1.N#Cc1c(Cl)c2ccncc2[nH]c1=O.NC1CCCCC1
InChIInChI=1S/2C23H25N3O4.C19H18N2O5.2C17H12ClN3O2.C9H4ClN3O.C6H13N/c2*1-30-17-9-7-15(8-10-17)14-26-19-13-24-12-11-18(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)14-8-9-20-10-15(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)10-21-15-9-20-7-6-13(15)16(18)14(8-19)17(21)22;10-8-5-1-2-12-4-7(5)13-9(14)6(8)3-11;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
InChIKeyFRHKJISNFRVCDR-UHFFFAOYSA-N
XLogP17.46
TPSA508.93 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002125.59
LogP ≤ 517.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate with MolForge

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Related Compounds

bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,5-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxylate
CID 158081291
4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate
CID 158656499
4-chloropyridine;bis(4-chloropyridine-3-carboxylic acid);diethyl propanedioate;ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate;ethyl 4-chloro-2-oxo-1H-1,6-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[4,3-d][1,3]oxazine-2,4-dione;pyridine-3-carboxylic acid;1H-pyrido[4,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 159094198
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
bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carbonitrile);cyclohexanamine;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide;N-cyclohexyl-4-hydroxy-1-[(4-methylphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxamide;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate
CID 159677170
1-benzyl-N-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide;bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile);cyclohexanamine;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate
CID 160311943
bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carbonitrile);cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxylate
CID 161590565
bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);cyclohexanamine;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide;N-cyclohexyl-4-hydroxy-1-[(4-methylphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate
CID 161722090

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate?
The IUPAC name of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate (CID 158118334) is bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C#N)c(Cl)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3ccncc32)cc1.COc1ccc(Cn2c(=O)c(C(=O)NC3CCCCC3)c(O)c3ccncc32)cc1.N#Cc1c(Cl)c2ccncc2[nH]c1=O.NC1CCCCC1.
What is the InChIKey of bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate?
The InChIKey is FRHKJISNFRVCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N3O4.C19H18N2O5.2C17H12ClN3O2.C9H4ClN3O.C6H13N/c2*1-30-17-9-7-15(8-10-17)14-26-19-13-24-12-11-18(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)14-8-9-20-10-15(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)10-21-15-9-20-7-6-13(15)16(18)14(8-19)17(21)22;10-8-5-1-2-12-4-7(5)13-9(14)6(8)3-11;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-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate?
bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-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-1,7-naphthyridine-3-carbonitrile);4-chloro-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;cyclohexanamine;bis(N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxamide);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 158118334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).