benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate

C16H20N2O3 — CID 178189688

IUPACbenzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
SMILESO=C1CC2CCN(C(=O)OCc3ccccc3)CC2CN1
InChIInChI=1S/C16H20N2O3/c19-15-8-13-6-7-18(10-14(13)9-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)
InChIKeyMQTYIHPCTHXDTA-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.78
Rot. Bonds2

About benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate

benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate (PubChem CID 178189688) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
PubChem CID178189688
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namebenzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
SMILESO=C1CC2CCN(C(=O)OCc3ccccc3)CC2CN1
InChIInChI=1S/C16H20N2O3/c19-15-8-13-6-7-18(10-14(13)9-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)
InChIKeyMQTYIHPCTHXDTA-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate with MolForge

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Related Compounds

benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297
benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 58739371
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481

Frequently Asked Questions

What is the IUPAC name of benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The IUPAC name of benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate (CID 178189688) is benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate.
What is the SMILES notation for benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The canonical SMILES for benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate is O=C1CC2CCN(C(=O)OCc3ccccc3)CC2CN1.
What is the InChIKey of benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The InChIKey is MQTYIHPCTHXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15-8-13-6-7-18(10-14(13)9-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19).
What are the key properties of benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 178189688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).