tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

C25H33N3O3 — CID 168945075

IUPACtert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILES[2H]C([2H])([2H])N1C[C@H](C(=O)N(CC)CC)C=C2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C25H33N3O3/c1-7-27(8-2)23(29)17-12-19-18-10-9-11-20-22(18)16(13-21(19)26(6)14-17)15-28(20)24(30)31-25(3,4)5/h9-12,15,17,21H,7-8,13-14H2,1-6H3/t17-,21-/m1/s1/i6D3
InChIKeyQZBDHAZNPUPWNX-NUPBXJSPSA-N
MW426.58 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 168945075) has the molecular formula C25H33N3O3 and a molecular weight of 426.58 g/mol. Its IUPAC name is tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
PubChem CID168945075
Molecular FormulaC25H33N3O3
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC Nametert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
SMILES[2H]C([2H])([2H])N1C[C@H](C(=O)N(CC)CC)C=C2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C25H33N3O3/c1-7-27(8-2)23(29)17-12-19-18-10-9-11-20-22(18)16(13-21(19)26(6)14-17)15-28(20)24(30)31-25(3,4)5/h9-12,15,17,21H,7-8,13-14H2,1-6H3/t17-,21-/m1/s1/i6D3
InChIKeyQZBDHAZNPUPWNX-NUPBXJSPSA-N
XLogP4.16
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
(6aR,9R)-N,N-diethyl-7-methyl-4-(2-propan-2-yloxyacetyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763651
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
N,N-diethyl-7-methyl-4-(3-trimethylsilylpropanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172872047
(6aR,9R)-4-acetyl-3,5-dideuterio-N,N-diethyl-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094338
CID 168945046
CID 168945046
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
(6aR,9R)-4-acetyl-3,5-dideuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094331
(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 166091761
(6aR,9R)-4-acetyl-2,5-dideuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094394

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
The IUPAC name of tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (CID 168945075) is tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
The canonical SMILES for tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is [2H]C([2H])([2H])N1C[C@H](C(=O)N(CC)CC)C=C2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
The InChIKey is QZBDHAZNPUPWNX-NUPBXJSPSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-7-27(8-2)23(29)17-12-19-18-10-9-11-20-22(18)16(13-21(19)26(6)14-17)15-28(20)24(30)31-25(3,4)5/h9-12,15,17,21H,7-8,13-14H2,1-6H3/t17-,21-/m1/s1/i6D3.
What are the key properties of tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 426.58 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 168945075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).