phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate

C16H22N2O2 — CID 101244890

IUPACphenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate
SMILESCN1CCC[C@H]2CN(C(=O)Oc3ccccc3)CC[C@@H]21
InChIInChI=1S/C16H22N2O2/c1-17-10-5-6-13-12-18(11-9-15(13)17)16(19)20-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15-/m0/s1
InChIKeyBCHGJMQWQIPSRX-ZFWWWQNUSA-N
MW274.36 g/mol
LogP2.60
Rot. Bonds1

About phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate

phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 101244890) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Namephenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate
PubChem CID101244890
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namephenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate
SMILESCN1CCC[C@H]2CN(C(=O)Oc3ccccc3)CC[C@@H]21
InChIInChI=1S/C16H22N2O2/c1-17-10-5-6-13-12-18(11-9-15(13)17)16(19)20-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15-/m0/s1
InChIKeyBCHGJMQWQIPSRX-ZFWWWQNUSA-N
XLogP2.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate (CID 101244890) is phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate is CN1CCC[C@H]2CN(C(=O)Oc3ccccc3)CC[C@@H]21.
What is the InChIKey of phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is BCHGJMQWQIPSRX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17-10-5-6-13-12-18(11-9-15(13)17)16(19)20-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate?
phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 101244890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).