3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C23H34N4O — CID 70049808

IUPAC3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cccc4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C23H34N4O/c1-5-11-27-14-16(25-23(28)26(6-2)7-3)12-19-17-9-8-10-20-22(17)18(13-21(19)27)15(4)24-20/h8-10,16,19,21,24H,5-7,11-14H2,1-4H3,(H,25,28)/t16-,19?,21+/m0/s1
InChIKeyGIEVVZRRFXEDMY-FLBPPNPVSA-N
MW382.55 g/mol
LogP4.02
Rot. Bonds5

About 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 70049808) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID70049808
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cccc4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C23H34N4O/c1-5-11-27-14-16(25-23(28)26(6-2)7-3)12-19-17-9-8-10-20-22(17)18(13-21(19)27)15(4)24-20/h8-10,16,19,21,24H,5-7,11-14H2,1-4H3,(H,25,28)/t16-,19?,21+/m0/s1
InChIKeyGIEVVZRRFXEDMY-FLBPPNPVSA-N
XLogP4.02
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 70049808) is 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cccc4[nH]c(C)c(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is GIEVVZRRFXEDMY-FLBPPNPVSA-N. The full InChI is InChI=1S/C23H34N4O/c1-5-11-27-14-16(25-23(28)26(6-2)7-3)12-19-17-9-8-10-20-22(17)18(13-21(19)27)15(4)24-20/h8-10,16,19,21,24H,5-7,11-14H2,1-4H3,(H,25,28)/t16-,19?,21+/m0/s1.
What are the key properties of 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 382.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 70049808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).