7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate

C25H44N4O4 — CID 176962002

IUPAC7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate
SMILESCC.COCCNCCC(NC=O)C(=O)OC.c1cc2c(nc1CCC1CCC1)NCCC2
InChIInChI=1S/C14H20N2.C9H18N2O4.C2H6/c1-3-11(4-1)6-8-13-9-7-12-5-2-10-15-14(12)16-13;1-14-6-5-10-4-3-8(11-7-12)9(13)15-2;1-2/h7,9,11H,1-6,8,10H2,(H,15,16);7-8,10H,3-6H2,1-2H3,(H,11,12);1-2H3
InChIKeyIGPKTKAXGKXZEE-UHFFFAOYSA-N
MW464.65 g/mol
LogP3.10
Rot. Bonds12

About 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate

7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate (PubChem CID 176962002) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate.

Molecular Properties

Compound Name7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate
PubChem CID176962002
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Name7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate
SMILESCC.COCCNCCC(NC=O)C(=O)OC.c1cc2c(nc1CCC1CCC1)NCCC2
InChIInChI=1S/C14H20N2.C9H18N2O4.C2H6/c1-3-11(4-1)6-8-13-9-7-12-5-2-10-15-14(12)16-13;1-14-6-5-10-4-3-8(11-7-12)9(13)15-2;1-2/h7,9,11H,1-6,8,10H2,(H,15,16);7-8,10H,3-6H2,1-2H3,(H,11,12);1-2H3
InChIKeyIGPKTKAXGKXZEE-UHFFFAOYSA-N
XLogP3.10
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methoxyethanamine
CID 176962231
2-formamido-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid;2-methyl-6-(1-methylcyclopropyl)pyridine
CID 171833068
methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150655730
methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 130453958
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
3,3-difluoro-N-(2-methoxyethyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-2-amine
CID 175526978
(2S)-2-[(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462300
4-hydroxy-2-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
CID 166706878
1-(cyclopropylmethyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590224

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate?
The IUPAC name of 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate (CID 176962002) is 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate.
What is the SMILES notation for 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate?
The canonical SMILES for 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate is CC.COCCNCCC(NC=O)C(=O)OC.c1cc2c(nc1CCC1CCC1)NCCC2.
What is the InChIKey of 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate?
The InChIKey is IGPKTKAXGKXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C9H18N2O4.C2H6/c1-3-11(4-1)6-8-13-9-7-12-5-2-10-15-14(12)16-13;1-14-6-5-10-4-3-8(11-7-12)9(13)15-2;1-2/h7,9,11H,1-6,8,10H2,(H,15,16);7-8,10H,3-6H2,1-2H3,(H,11,12);1-2H3.
What are the key properties of 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate?
7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate has a molecular weight of 464.65 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclobutylethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane;methyl 2-formamido-4-(2-methoxyethylamino)butanoate is sourced from PubChem (CID 176962002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).