N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate

C23H22Cl2N4O4 — CID 110172636

IUPACN-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate
SMILESN#CC1(NC(=O)c2cn(Cc3c(Cl)cccc3Cl)c3ccc(=O)[nH]c3c2=O)CCCCC1.O
InChIInChI=1S/C23H20Cl2N4O3.H2O/c24-16-5-4-6-17(25)14(16)11-29-12-15(21(31)20-18(29)7-8-19(30)27-20)22(32)28-23(13-26)9-2-1-3-10-23;/h4-8,12H,1-3,9-11H2,(H,27,30)(H,28,32);1H2
InChIKeyDKFCGJDVOMIYFO-UHFFFAOYSA-N
MW489.36 g/mol
LogP3.18
Rot. Bonds4

About N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate

N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate (PubChem CID 110172636) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate
PubChem CID110172636
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC NameN-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate
SMILESN#CC1(NC(=O)c2cn(Cc3c(Cl)cccc3Cl)c3ccc(=O)[nH]c3c2=O)CCCCC1.O
InChIInChI=1S/C23H20Cl2N4O3.H2O/c24-16-5-4-6-17(25)14(16)11-29-12-15(21(31)20-18(29)7-8-19(30)27-20)22(32)28-23(13-26)9-2-1-3-10-23;/h4-8,12H,1-3,9-11H2,(H,27,30)(H,28,32);1H2
InChIKeyDKFCGJDVOMIYFO-UHFFFAOYSA-N
XLogP3.18
TPSA139.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 110172640
N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate
CID 110172721
N-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57390977
N-(1-cyanocyclohexyl)-2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 58562311
N-(4-acetylphenyl)-1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57399707
4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide
CID 110169212
5-amino-2-chloro-N-(1-cyanocyclohexyl)benzamide
CID 110473984
4-amino-2-chloro-N-(1-cyanocyclohexyl)benzamide
CID 110474001
5-chloro-N-(1-cyanocyclohexyl)-2-iodobenzamide
CID 86986055
2-amino-N-(1-cyanocyclohexyl)benzamide
CID 110474346
4-chloro-N-(1-cyanocyclohexyl)-2-hydroxybenzamide
CID 60717137
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
The IUPAC name of N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate (CID 110172636) is N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate.
What is the SMILES notation for N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
The canonical SMILES for N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate is N#CC1(NC(=O)c2cn(Cc3c(Cl)cccc3Cl)c3ccc(=O)[nH]c3c2=O)CCCCC1.O.
What is the InChIKey of N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
The InChIKey is DKFCGJDVOMIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3.H2O/c24-16-5-4-6-17(25)14(16)11-29-12-15(21(31)20-18(29)7-8-19(30)27-20)22(32)28-23(13-26)9-2-1-3-10-23;/h4-8,12H,1-3,9-11H2,(H,27,30)(H,28,32);1H2.
What are the key properties of N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate has a molecular weight of 489.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-1-[(2,6-dichlorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate is sourced from PubChem (CID 110172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).