tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate

C28H44N2O4 — CID 11525717

IUPACtert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C(=O)OC(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44N2O4/c1-25(2,3)29-23(32)20-11-10-18-17-9-12-21-28(8,19(17)13-15-27(18,20)7)16-14-22(31)30(21)24(33)34-26(4,5)6/h14,16-21H,9-13,15H2,1-8H3,(H,29,32)/t17-,18-,19-,20+,21+,27-,28+/m0/s1
InChIKeyXFAZQRIZJQJEPT-LJZPXGTDSA-N
MW472.67 g/mol
LogP5.46
Rot. Bonds1

About tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate

tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate (PubChem CID 11525717) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
PubChem CID11525717
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Nametert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C(=O)OC(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44N2O4/c1-25(2,3)29-23(32)20-11-10-18-17-9-12-21-28(8,19(17)13-15-27(18,20)7)16-14-22(31)30(21)24(33)34-26(4,5)6/h14,16-21H,9-13,15H2,1-8H3,(H,29,32)/t17-,18-,19-,20+,21+,27-,28+/m0/s1
InChIKeyXFAZQRIZJQJEPT-LJZPXGTDSA-N
XLogP5.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate
CID 155276924
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 171378995
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750674
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1-phenylethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 91387992
(3aS,3bS,9aR,9bR,11aS)-1-(2,2-dimethylpentanoyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57194066
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 131700577
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 15230774
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 11531600
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 124748771
(3aS,3bS,9aR,9bR,11aS)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
The IUPAC name of tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate (CID 11525717) is tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
The canonical SMILES for tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate is CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C(=O)OC(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
The InChIKey is XFAZQRIZJQJEPT-LJZPXGTDSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-25(2,3)29-23(32)20-11-10-18-17-9-12-21-28(8,19(17)13-15-27(18,20)7)16-14-22(31)30(21)24(33)34-26(4,5)6/h14,16-21H,9-13,15H2,1-8H3,(H,29,32)/t17-,18-,19-,20+,21+,27-,28+/m0/s1.
What are the key properties of tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate?
tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxylate is sourced from PubChem (CID 11525717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).