3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C24H36N4O2 — CID 67788699

IUPAC3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc(C(C)(C)O)cc4[nH]c(C)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C24H36N4O2/c1-7-28(8-2)23(29)26-16-11-18-19-9-15(24(4,5)30)10-20-22(19)17(14(3)25-20)12-21(18)27(6)13-16/h9-10,16,18,21,25,30H,7-8,11-13H2,1-6H3,(H,26,29)/t16-,18+,21+/m0/s1
InChIKeyFPODAAXAEIUWAF-YRISNDGFSA-N
MW412.58 g/mol
LogP3.47
Rot. Bonds4

About 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 67788699) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-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)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID67788699
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc(C(C)(C)O)cc4[nH]c(C)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C24H36N4O2/c1-7-28(8-2)23(29)26-16-11-18-19-9-15(24(4,5)30)10-20-22(19)17(14(3)25-20)12-21(18)27(6)13-16/h9-10,16,18,21,25,30H,7-8,11-13H2,1-6H3,(H,26,29)/t16-,18+,21+/m0/s1
InChIKeyFPODAAXAEIUWAF-YRISNDGFSA-N
XLogP3.47
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-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,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-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)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 67788699) is 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-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)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-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)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc(C(C)(C)O)cc4[nH]c(C)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is FPODAAXAEIUWAF-YRISNDGFSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-7-28(8-2)23(29)26-16-11-18-19-9-15(24(4,5)30)10-20-22(19)17(14(3)25-20)12-21(18)27(6)13-16/h9-10,16,18,21,25,30H,7-8,11-13H2,1-6H3,(H,26,29)/t16-,18+,21+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 412.58 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-2-(2-hydroxypropan-2-yl)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 67788699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).