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

C23H30N4O — CID 42630643

IUPAC3-[(6aR,9S)-7-methyl-4-prop-2-ynyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESC#CCn1cc2c3c(cccc31)C1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2
InChIInChI=1S/C23H30N4O/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/h1,8-10,14,17,19,21H,6-7,11-13,15H2,2-4H3,(H,24,28)/t17-,19?,21+/m0/s1
InChIKeyHOLJLUFOVTUMIR-PRZWFREHSA-N
MW378.52 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 42630643) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(6aR,9S)-7-methyl-4-prop-2-ynyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID42630643
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-[(6aR,9S)-7-methyl-4-prop-2-ynyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESC#CCn1cc2c3c(cccc31)C1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2
InChIInChI=1S/C23H30N4O/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/h1,8-10,14,17,19,21H,6-7,11-13,15H2,2-4H3,(H,24,28)/t17-,19?,21+/m0/s1
InChIKeyHOLJLUFOVTUMIR-PRZWFREHSA-N
XLogP3.04
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.04
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

3-[(6aR)-4-[3-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-[1-[(6aR)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]ethyl]-2-(bromomethyl)butyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 91610664
3-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 57130390
3-[(6aR,9S,10aR)-5-ethyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 139640545
3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
CID 88663835
N-(4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)-3,5-dimethylpyrazole-1-carboxamide
CID 23511
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
N-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]piperidine-1-carboxamide
CID 156599345
4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 12818190
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859
3-[(9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 59144707
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70480193
(6aR,9S)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 54533174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCn1cc2c3c(cccc31)C1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is HOLJLUFOVTUMIR-PRZWFREHSA-N. The full InChI is InChI=1S/C23H30N4O/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/h1,8-10,14,17,19,21H,6-7,11-13,15H2,2-4H3,(H,24,28)/t17-,19?,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42630643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).