ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate

C15H28N2O3 — CID 82770662

IUPACethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate
SMILESCCOC(=O)CC(O)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C15H28N2O3/c1-3-20-15(19)9-13(18)11-17-8-6-14-12(10-17)5-4-7-16(14)2/h12-14,18H,3-11H2,1-2H3
InChIKeyAZBNSUYTPMVIRU-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.72
Rot. Bonds5

About ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate

ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate (PubChem CID 82770662) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate
PubChem CID82770662
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate
SMILESCCOC(=O)CC(O)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C15H28N2O3/c1-3-20-15(19)9-13(18)11-17-8-6-14-12(10-17)5-4-7-16(14)2/h12-14,18H,3-11H2,1-2H3
InChIKeyAZBNSUYTPMVIRU-UHFFFAOYSA-N
XLogP0.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-4-(3-hydroxypiperidin-1-yl)butanoate
CID 82769218
1-cyclopentyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 103160150
1-butoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 107263942
2-ethoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-amine
CID 81198469
ethyl 4-(3-ethylpiperidin-1-yl)-3-hydroxybutanoate
CID 82778322
methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199531
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
CID 81198905
ethyl 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoate
CID 81196697
ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199412
methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199790
1-(2-methoxyethylamino)-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 115475490
ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate
CID 114798276

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate (CID 82770662) is ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate is CCOC(=O)CC(O)CN1CCC2C(CCCN2C)C1.
What is the InChIKey of ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate?
The InChIKey is AZBNSUYTPMVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-20-15(19)9-13(18)11-17-8-6-14-12(10-17)5-4-7-16(14)2/h12-14,18H,3-11H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate?
ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate has a molecular weight of 284.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate is sourced from PubChem (CID 82770662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).