1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone

C23H27N3O2 — CID 169433876

IUPAC1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone
SMILESCC(=O)n1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3[C@@H](C)C[C@@H]3C)CN(C)[C@@H]1C2
InChIInChI=1S/C23H27N3O2/c1-13-8-14(2)26(13)23(28)17-9-19-18-6-5-7-20-22(18)16(12-25(20)15(3)27)10-21(19)24(4)11-17/h5-7,9,12-14,17,21H,8,10-11H2,1-4H3/t13-,14-,17+,21+/m0/s1
InChIKeyUBYBADRUCVMLSF-NLOUDPMVSA-N
MW377.49 g/mol
LogP3.18
Rot. Bonds1

About 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone

1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone (PubChem CID 169433876) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone
PubChem CID169433876
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone
SMILESCC(=O)n1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3[C@@H](C)C[C@@H]3C)CN(C)[C@@H]1C2
InChIInChI=1S/C23H27N3O2/c1-13-8-14(2)26(13)23(28)17-9-19-18-6-5-7-20-22(18)16(12-25(20)15(3)27)10-21(19)24(4)11-17/h5-7,9,12-14,17,21H,8,10-11H2,1-4H3/t13-,14-,17+,21+/m0/s1
InChIKeyUBYBADRUCVMLSF-NLOUDPMVSA-N
XLogP3.18
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone?
The IUPAC name of 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone (CID 169433876) is 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone.
What is the SMILES notation for 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone?
The canonical SMILES for 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone is CC(=O)n1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3[C@@H](C)C[C@@H]3C)CN(C)[C@@H]1C2.
What is the InChIKey of 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone?
The InChIKey is UBYBADRUCVMLSF-NLOUDPMVSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-13-8-14(2)26(13)23(28)17-9-19-18-6-5-7-20-22(18)16(12-25(20)15(3)27)10-21(19)24(4)11-17/h5-7,9,12-14,17,21H,8,10-11H2,1-4H3/t13-,14-,17+,21+/m0/s1.
What are the key properties of 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone?
1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone is sourced from PubChem (CID 169433876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).