(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C25H32BrN3O2 — CID 169001379

IUPAC(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)CC(C)C)C[C@H]2N(C)C1
InChIInChI=1S/C25H32BrN3O2/c1-6-28(7-2)25(31)16-12-18-17-9-8-10-20-23(17)19(13-21(18)27(5)14-16)24(26)29(20)22(30)11-15(3)4/h8-10,12,15-16,21H,6-7,11,13-14H2,1-5H3/t16-,21-/m1/s1
InChIKeyBFXFYBQQWGNQIH-IIBYNOLFSA-N
MW486.45 g/mol
LogP4.83
Rot. Bonds5

About (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 169001379) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID169001379
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)CC(C)C)C[C@H]2N(C)C1
InChIInChI=1S/C25H32BrN3O2/c1-6-28(7-2)25(31)16-12-18-17-9-8-10-20-23(17)19(13-21(18)27(5)14-16)24(26)29(20)22(30)11-15(3)4/h8-10,12,15-16,21H,6-7,11,13-14H2,1-5H3/t16-,21-/m1/s1
InChIKeyBFXFYBQQWGNQIH-IIBYNOLFSA-N
XLogP4.83
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472
1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001469
5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001523
5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001424
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001468
1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001480
1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
CID 169001426
CID 168945046
CID 168945046

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 169001379) is (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)CC(C)C)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is BFXFYBQQWGNQIH-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-6-28(7-2)25(31)16-12-18-17-9-8-10-20-23(17)19(13-21(18)27(5)14-16)24(26)29(20)22(30)11-15(3)4/h8-10,12,15-16,21H,6-7,11,13-14H2,1-5H3/t16-,21-/m1/s1.
What are the key properties of (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 169001379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).