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

C27H41N5O2 — CID 57021694

IUPAC3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1C[C@@H]2c3cccc4[nH]c(CCN5CCOCC5)c(c34)C[C@H]2N(CC)C1
InChIInChI=1S/C27H41N5O2/c1-4-31(5-2)27(33)28-19-16-21-20-8-7-9-24-26(20)22(17-25(21)32(6-3)18-19)23(29-24)10-11-30-12-14-34-15-13-30/h7-9,19,21,25,29H,4-6,10-18H2,1-3H3,(H,28,33)/t19?,21-,25-/m1/s1
InChIKeyZGCKHFJGJQGURG-ZMFCXZKHSA-N
MW467.66 g/mol
LogP3.20
Rot. Bonds7

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

3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 57021694) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID57021694
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Name3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1C[C@@H]2c3cccc4[nH]c(CCN5CCOCC5)c(c34)C[C@H]2N(CC)C1
InChIInChI=1S/C27H41N5O2/c1-4-31(5-2)27(33)28-19-16-21-20-8-7-9-24-26(20)22(17-25(21)32(6-3)18-19)23(29-24)10-11-30-12-14-34-15-13-30/h7-9,19,21,25,29H,4-6,10-18H2,1-3H3,(H,28,33)/t19?,21-,25-/m1/s1
InChIKeyZGCKHFJGJQGURG-ZMFCXZKHSA-N
XLogP3.20
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

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Related Compounds

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-[(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
(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
3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 129157321
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
[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium
CID 54057581
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
(6aR,9S,10aR)-5-(morpholin-4-ylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 15069961
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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 57021694) is 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-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,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)NC1C[C@@H]2c3cccc4[nH]c(CCN5CCOCC5)c(c34)C[C@H]2N(CC)C1.
What is the InChIKey of 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is ZGCKHFJGJQGURG-ZMFCXZKHSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-4-31(5-2)27(33)28-19-16-21-20-8-7-9-24-26(20)22(17-25(21)32(6-3)18-19)23(29-24)10-11-30-12-14-34-15-13-30/h7-9,19,21,25,29H,4-6,10-18H2,1-3H3,(H,28,33)/t19?,21-,25-/m1/s1.
What are the key properties of 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 467.66 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 57021694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).