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

C25H36N4O2 — CID 86748587

IUPAC3-[(6aR,9S,10aR)-3-acetyl-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)C[C@@H]2c3ccc(C(C)=O)c4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C25H36N4O2/c1-6-11-29-14-17(27-25(31)28(7-2)8-3)12-21-19-10-9-18(16(5)30)24-23(19)20(13-22(21)29)15(4)26-24/h9-10,17,21-22,26H,6-8,11-14H2,1-5H3,(H,27,31)/t17-,21+,22+/m0/s1
InChIKeyGHIJMCLEPJUQON-MTNREXPMSA-N
MW424.59 g/mol
LogP4.22
Rot. Bonds6

About 3-[(6aR,9S,10aR)-3-acetyl-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,10aR)-3-acetyl-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 86748587) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-3-acetyl-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,10aR)-3-acetyl-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID86748587
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name3-[(6aR,9S,10aR)-3-acetyl-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)C[C@@H]2c3ccc(C(C)=O)c4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C25H36N4O2/c1-6-11-29-14-17(27-25(31)28(7-2)8-3)12-21-19-10-9-18(16(5)30)24-23(19)20(13-22(21)29)15(4)26-24/h9-10,17,21-22,26H,6-8,11-14H2,1-5H3,(H,27,31)/t17-,21+,22+/m0/s1
InChIKeyGHIJMCLEPJUQON-MTNREXPMSA-N
XLogP4.22
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723166
3-[(6aR,9S,10aR)-2-acetyl-5-bromo-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67788597
N-[(6aR,9R,10aR)-2-bromo-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096711
3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67788360
(6aR,9S)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 54533174
(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 70395115
3-[(6aR,9S)-7-methyl-5-propanoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70395041
N-[(6aR,9R,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096714
3-[(6aR,9S,10aR)-7-methyl-5-phenyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14653018
3-[(6aR,9S,10aR)-7-(cyclopropylmethyl)-5-ethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723142
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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-3-acetyl-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,10aR)-3-acetyl-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 86748587) is 3-[(6aR,9S,10aR)-3-acetyl-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,10aR)-3-acetyl-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,10aR)-3-acetyl-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)C[C@@H]2c3ccc(C(C)=O)c4[nH]c(C)c(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9S,10aR)-3-acetyl-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 GHIJMCLEPJUQON-MTNREXPMSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-6-11-29-14-17(27-25(31)28(7-2)8-3)12-21-19-10-9-18(16(5)30)24-23(19)20(13-22(21)29)15(4)26-24/h9-10,17,21-22,26H,6-8,11-14H2,1-5H3,(H,27,31)/t17-,21+,22+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-3-acetyl-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,10aR)-3-acetyl-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 424.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-3-acetyl-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 86748587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).