1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C21H24N5O5+ — CID 118038612

IUPAC1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOCCOc1cc([N+]2(C(N)=O)CCCc3cc(COC)c(C=O)nc32)ncc1C#N
InChIInChI=1S/C21H23N5O5/c1-29-6-7-31-18-9-19(24-11-16(18)10-22)26(21(23)28)5-3-4-14-8-15(13-30-2)17(12-27)25-20(14)26/h8-9,11-12H,3-7,13H2,1-2H3,(H-,23,28)/p+1
InChIKeyKNNJETLNLBPIOZ-UHFFFAOYSA-O
MW426.45 g/mol
LogP2.00
Rot. Bonds8

About 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038612) has the molecular formula C21H24N5O5+ and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038612
Molecular FormulaC21H24N5O5+
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOCCOc1cc([N+]2(C(N)=O)CCCc3cc(COC)c(C=O)nc32)ncc1C#N
InChIInChI=1S/C21H23N5O5/c1-29-6-7-31-18-9-19(24-11-16(18)10-22)26(21(23)28)5-3-4-14-8-15(13-30-2)17(12-27)25-20(14)26/h8-9,11-12H,3-7,13H2,1-2H3,(H-,23,28)/p+1
InChIKeyKNNJETLNLBPIOZ-UHFFFAOYSA-O
XLogP2.00
TPSA137.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 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) is 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COCCOc1cc([N+]2(C(N)=O)CCCc3cc(COC)c(C=O)nc32)ncc1C#N.
What is the InChIKey of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is KNNJETLNLBPIOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O5/c1-29-6-7-31-18-9-19(24-11-16(18)10-22)26(21(23)28)5-3-4-14-8-15(13-30-2)17(12-27)25-20(14)26/h8-9,11-12H,3-7,13H2,1-2H3,(H-,23,28)/p+1.
What are the key properties of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-formyl-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).