methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate

C15H27N3O3 — CID 81199790

IUPACmethyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
SMILESCOC(=O)C(CN1CCC2C(CCCN2C)C1)NC(C)=O
InChIInChI=1S/C15H27N3O3/c1-11(19)16-13(15(20)21-3)10-18-8-6-14-12(9-18)5-4-7-17(14)2/h12-14H,4-10H2,1-3H3,(H,16,19)
InChIKeyLRBSNIGUYCPDEB-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.08
Rot. Bonds4

About methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate

methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate (PubChem CID 81199790) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
PubChem CID81199790
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Namemethyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
SMILESCOC(=O)C(CN1CCC2C(CCCN2C)C1)NC(C)=O
InChIInChI=1S/C15H27N3O3/c1-11(19)16-13(15(20)21-3)10-18-8-6-14-12(9-18)5-4-7-17(14)2/h12-14H,4-10H2,1-3H3,(H,16,19)
InChIKeyLRBSNIGUYCPDEB-UHFFFAOYSA-N
XLogP0.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl 1-(2-acetamido-3-methoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11087384
methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 112626135
ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate
CID 82770662
methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
CID 103535255
2-ethoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-amine
CID 81198469
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanamide
CID 81198649
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
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propylamino)butanamide
CID 81199567
1-cyclopentyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 103160150
methyl 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexanoate
CID 115722973

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate (CID 81199790) is methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate is COC(=O)C(CN1CCC2C(CCCN2C)C1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The InChIKey is LRBSNIGUYCPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11(19)16-13(15(20)21-3)10-18-8-6-14-12(9-18)5-4-7-17(14)2/h12-14H,4-10H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate has a molecular weight of 297.40 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate is sourced from PubChem (CID 81199790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).