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

C25H36N4O — CID 14723142

IUPAC3-[(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
SMILESCCc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)N(CC)CC)CN1CC1CC1
InChIInChI=1S/C25H36N4O/c1-4-21-20-13-23-19(18-8-7-9-22(27-21)24(18)20)12-17(15-29(23)14-16-10-11-16)26-25(30)28(5-2)6-3/h7-9,16-17,19,23,27H,4-6,10-15H2,1-3H3,(H,26,30)/t17-,19+,23+/m0/s1
InChIKeyOCVXFQBHHSKDPX-GEQKSPFYSA-N
MW408.59 g/mol
LogP4.27
Rot. Bonds6

About 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

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 (PubChem CID 14723142) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID14723142
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name3-[(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
SMILESCCc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)N(CC)CC)CN1CC1CC1
InChIInChI=1S/C25H36N4O/c1-4-21-20-13-23-19(18-8-7-9-22(27-21)24(18)20)12-17(15-29(23)14-16-10-11-16)26-25(30)28(5-2)6-3/h7-9,16-17,19,23,27H,4-6,10-15H2,1-3H3,(H,26,30)/t17-,19+,23+/m0/s1
InChIKeyOCVXFQBHHSKDPX-GEQKSPFYSA-N
XLogP4.27
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)N(CC)CC)CN1CC1CC1.
What is the InChIKey of 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?
The InChIKey is OCVXFQBHHSKDPX-GEQKSPFYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-4-21-20-13-23-19(18-8-7-9-22(27-21)24(18)20)12-17(15-29(23)14-16-10-11-16)26-25(30)28(5-2)6-3/h7-9,16-17,19,23,27H,4-6,10-15H2,1-3H3,(H,26,30)/t17-,19+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14723142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).