tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

C23H28N2O2 — CID 67150720

IUPACtert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1c1ccccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-23(2,3)27-22(26)25-15-9-13-18-20(16-10-5-4-6-11-16)24-19-14-8-7-12-17(19)21(18)25/h4-8,10-12,14,18,20-21,24H,9,13,15H2,1-3H3/t18-,20-,21+/m0/s1
InChIKeyOCPPRJKFXMIYHK-SESVDKBCSA-N
MW364.49 g/mol
LogP5.54
Rot. Bonds1

About tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate

tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (PubChem CID 67150720) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
PubChem CID67150720
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nametert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1c1ccccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-23(2,3)27-22(26)25-15-9-13-18-20(16-10-5-4-6-11-16)24-19-14-8-7-12-17(19)21(18)25/h4-8,10-12,14,18,20-21,24H,9,13,15H2,1-3H3/t18-,20-,21+/m0/s1
InChIKeyOCPPRJKFXMIYHK-SESVDKBCSA-N
XLogP5.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919356
tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919429
(4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid
CID 67150721
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl (2R,3R)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54027843
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate (CID 67150720) is tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1c1ccccc1N[C@H]2c1ccccc1.
What is the InChIKey of tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
The InChIKey is OCPPRJKFXMIYHK-SESVDKBCSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-23(2,3)27-22(26)25-15-9-13-18-20(16-10-5-4-6-11-16)24-19-14-8-7-12-17(19)21(18)25/h4-8,10-12,14,18,20-21,24H,9,13,15H2,1-3H3/t18-,20-,21+/m0/s1.
What are the key properties of tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate?
tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate is sourced from PubChem (CID 67150720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).