3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C23H28N4O — CID 42630751

IUPAC3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESC#CCn1cc2c3c(cccc31)C1=C[C@@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2
InChIInChI=1S/C23H28N4O/c1-5-11-27-14-16-12-21-19(18-9-8-10-20(27)22(16)18)13-17(15-25(21)4)24-23(28)26(6-2)7-3/h1,8-10,13-14,17,21H,6-7,11-12,15H2,2-4H3,(H,24,28)/t17-,21-/m1/s1
InChIKeyLTUQSAAENPISQM-DYESRHJHSA-N
MW376.50 g/mol
LogP2.95
Rot. Bonds4

About 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 42630751) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID42630751
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESC#CCn1cc2c3c(cccc31)C1=C[C@@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2
InChIInChI=1S/C23H28N4O/c1-5-11-27-14-16-12-21-19(18-9-8-10-20(27)22(16)18)13-17(15-25(21)4)24-23(28)26(6-2)7-3/h1,8-10,13-14,17,21H,6-7,11-12,15H2,2-4H3,(H,24,28)/t17-,21-/m1/s1
InChIKeyLTUQSAAENPISQM-DYESRHJHSA-N
XLogP2.95
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-3-[(9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 12917881
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
3-[(6aR,9S)-7-methyl-4-prop-2-ynyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630643
(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
methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
CID 70395871
(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-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
CID 168945046
CID 168945046
(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 161372967
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
N,N-diethyl-7-methyl-4-(3-trimethylsilylpropanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172872047

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 42630751) is 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is C#CCn1cc2c3c(cccc31)C1=C[C@@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is LTUQSAAENPISQM-DYESRHJHSA-N. The full InChI is InChI=1S/C23H28N4O/c1-5-11-27-14-16-12-21-19(18-9-8-10-20(27)22(16)18)13-17(15-25(21)4)24-23(28)26(6-2)7-3/h1,8-10,13-14,17,21H,6-7,11-12,15H2,2-4H3,(H,24,28)/t17-,21-/m1/s1.
What are the key properties of 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 376.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 42630751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).