2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate

C29H40N4O6 — CID 158633451

IUPAC2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate
SMILESC.COC(=O)CCCCC(C)=O.COC(=O)CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O
InChIInChI=1S/C14H16N2O2.C8H14O3.C6H6N2O.CH4/c1-18-13(17)7-3-2-6-12-9-8-11-5-4-10-15-14(11)16-12;1-7(9)5-3-4-6-8(10)11-2;7-6-5(4-9)2-1-3-8-6;/h4-5,8-10H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-4H,(H2,7,8);1H4
InChIKeyHZLZAVSNVBROGM-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.94
Rot. Bonds11

About 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate

2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate (PubChem CID 158633451) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate
PubChem CID158633451
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Name2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate
SMILESC.COC(=O)CCCCC(C)=O.COC(=O)CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O
InChIInChI=1S/C14H16N2O2.C8H14O3.C6H6N2O.CH4/c1-18-13(17)7-3-2-6-12-9-8-11-5-4-10-15-14(11)16-12;1-7(9)5-3-4-6-8(10)11-2;7-6-5(4-9)2-1-3-8-6;/h4-5,8-10H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-4H,(H2,7,8);1H4
InChIKeyHZLZAVSNVBROGM-UHFFFAOYSA-N
XLogP4.94
TPSA151.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
2-aminopyridine-3-carbaldehyde;methane;2-methyl-1,8-naphthyridine;propan-2-one
CID 160775686
ethane;5-(1,8-naphthyridin-2-yl)pentanoic acid
CID 162436158
4-(1,8-naphthyridin-2-yl)butanoic acid
CID 25419194
sodium;2-aminopyridine-3-carbaldehyde;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-(4-oxopentyl)pyrazol-1-yl]propanoate;ethyl 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate;methane;pyrrolidine;hydroxide
CID 157200663
2-pentyl-1,8-naphthyridine
CID 11481079
ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane
CID 142124953
sodium;2-aminopyridine-3-carbaldehyde;ethanol;ethyl 4-bromo-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-4-hydroxypent-1-enyl]-1H-pyrrole-2-carboxylate;ethyl 4-[3-(1,8-naphthyridin-2-yl)propyl]-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-4-oxopent-1-enyl]-1H-pyrrole-2-carboxylate;ethyl 4-(4-oxopentyl)-1H-pyrrole-2-carboxylate;4-[3-(1,8-naphthyridin-2-yl)propyl]-1H-pyrrole-2-carboxylic acid;pent-4-en-2-ol;hydroxide
CID 158901821
2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
CID 161223325
methyl 4-(1,8-naphthyridin-2-ylmethyl)benzoate
CID 134944004
N-[6-[2-(1,8-naphthyridin-2-yl)ethyl]-2-pyridinyl]acetamide
CID 91134508
ethyl 1-[3-(1,8-naphthyridin-2-yl)propyl]pyrrole-2-carboxylate
CID 175788688

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate (CID 158633451) is 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate is C.COC(=O)CCCCC(C)=O.COC(=O)CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
The InChIKey is HZLZAVSNVBROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C8H14O3.C6H6N2O.CH4/c1-18-13(17)7-3-2-6-12-9-8-11-5-4-10-15-14(11)16-12;1-7(9)5-3-4-6-8(10)11-2;7-6-5(4-9)2-1-3-8-6;/h4-5,8-10H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-4H,(H2,7,8);1H4.
What are the key properties of 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate?
2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate has a molecular weight of 540.66 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate is sourced from PubChem (CID 158633451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).