1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C22H25N6O3+ — CID 118038746

IUPAC1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCC1(O)CCN(c2cc([N+]3(C(N)=O)CCCc4ccc(C=O)nc43)ncc2C#N)CC1
InChIInChI=1S/C22H24N6O3/c1-22(31)6-8-27(9-7-22)18-11-19(25-13-16(18)12-23)28(21(24)30)10-2-3-15-4-5-17(14-29)26-20(15)28/h4-5,11,13-14,31H,2-3,6-10H2,1H3,(H-,24,30)/p+1
InChIKeyZURWFDJDFXKDGS-UHFFFAOYSA-O
MW421.48 g/mol
LogP2.18
Rot. Bonds3

About 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038746) has the molecular formula C22H25N6O3+ and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038746
Molecular FormulaC22H25N6O3+
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCC1(O)CCN(c2cc([N+]3(C(N)=O)CCCc4ccc(C=O)nc43)ncc2C#N)CC1
InChIInChI=1S/C22H24N6O3/c1-22(31)6-8-27(9-7-22)18-11-19(25-13-16(18)12-23)28(21(24)30)10-2-3-15-4-5-17(14-29)26-20(15)28/h4-5,11,13-14,31H,2-3,6-10H2,1H3,(H-,24,30)/p+1
InChIKeyZURWFDJDFXKDGS-UHFFFAOYSA-O
XLogP2.18
TPSA133.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038217
1-(4-chloro-5-cyano-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038992
1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038612
1-[5-cyano-4-[(1-methylpiperidin-2-yl)methoxy]-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038691
1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038401
1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038379
1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038825
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
N-[5-cyano-4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036450
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
N-[5-cyano-4-[4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]-6-(hydroxymethyl)-7-methanimidoyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 146841949
5-cyano-2-(4,4-dimethylazepan-1-yl)-4-methylpyridine-3-carboxamide
CID 170207571

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038746) is 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is CC1(O)CCN(c2cc([N+]3(C(N)=O)CCCc4ccc(C=O)nc43)ncc2C#N)CC1.
What is the InChIKey of 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is ZURWFDJDFXKDGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N6O3/c1-22(31)6-8-27(9-7-22)18-11-19(25-13-16(18)12-23)28(21(24)30)10-2-3-15-4-5-17(14-29)26-20(15)28/h4-5,11,13-14,31H,2-3,6-10H2,1H3,(H-,24,30)/p+1.
What are the key properties of 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).