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

C23H28N2O2 — CID 67150721

IUPAC(4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2[C@H]1CCCN2C(=O)O
InChIInChI=1S/C23H28N2O2/c1-23(2,3)18-12-6-4-9-15(18)20-17-11-8-14-25(22(26)27)21(17)16-10-5-7-13-19(16)24-20/h4-7,9-10,12-13,17,20-21,24H,8,11,14H2,1-3H3,(H,26,27)/t17-,20-,21+/m0/s1
InChIKeyAGGOVXSAQWZYAF-DZFGPLHGSA-N
MW364.49 g/mol
LogP5.58
Rot. Bonds1

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

(4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid (PubChem CID 67150721) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid
PubChem CID67150721
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2[C@H]1CCCN2C(=O)O
InChIInChI=1S/C23H28N2O2/c1-23(2,3)18-12-6-4-9-15(18)20-17-11-8-14-25(22(26)27)21(17)16-10-5-7-13-19(16)24-20/h4-7,9-10,12-13,17,20-21,24H,8,11,14H2,1-3H3,(H,26,27)/t17-,20-,21+/m0/s1
InChIKeyAGGOVXSAQWZYAF-DZFGPLHGSA-N
XLogP5.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 67150720
benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride
CID 67150457
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 67150689
N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 69068305
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
CID 67150463
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
[4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate
CID 68575560
2-[2-(dimethylamino)phenyl]pyrrolidine-1-carboxylic acid
CID 175376413
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 90040827
1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 69084773
benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 154717770

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid?
The IUPAC name of (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) is (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid.
What is the SMILES notation for (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid?
The canonical SMILES for (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid is CC(C)(C)c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2[C@H]1CCCN2C(=O)O.
What is the InChIKey of (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid?
The InChIKey is AGGOVXSAQWZYAF-DZFGPLHGSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-23(2,3)18-12-6-4-9-15(18)20-17-11-8-14-25(22(26)27)21(17)16-10-5-7-13-19(16)24-20/h4-7,9-10,12-13,17,20-21,24H,8,11,14H2,1-3H3,(H,26,27)/t17-,20-,21+/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid?
(4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 5.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(2-tert-butylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylic acid is sourced from PubChem (CID 67150721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).