3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea

C80H104N16O8 — CID 91612697

IUPAC3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
SMILESCC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/4C20H26N4O2/c4*1-12(25)10-24(3)20(26)22-14-8-16-15-5-4-6-17-19(15)13(9-21-17)7-18(16)23(2)11-14/h4*4-6,9,14,16,18,21H,7-8,10-11H2,1-3H3,(H,22,26)/t4*14-,16+,18+/m0000/s1
InChIKeyMBMLCMGDDLPEBR-ASXMBPKRSA-N
MW1417.82 g/mol
LogP8.44
Rot. Bonds12

About 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea

3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea (PubChem CID 91612697) has the molecular formula C80H104N16O8 and a molecular weight of 1417.82 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
PubChem CID91612697
Molecular FormulaC80H104N16O8
Molecular Weight1417.82 g/mol
Exact Mass1416.82
IUPAC Name3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
SMILESCC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/4C20H26N4O2/c4*1-12(25)10-24(3)20(26)22-14-8-16-15-5-4-6-17-19(15)13(9-21-17)7-18(16)23(2)11-14/h4*4-6,9,14,16,18,21H,7-8,10-11H2,1-3H3,(H,22,26)/t4*14-,16+,18+/m0000/s1
InChIKeyMBMLCMGDDLPEBR-ASXMBPKRSA-N
XLogP8.44
TPSA273.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001417.82
LogP ≤ 58.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
The IUPAC name of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea (CID 91612697) is 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
The canonical SMILES for 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea is CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
The InChIKey is MBMLCMGDDLPEBR-ASXMBPKRSA-N. The full InChI is InChI=1S/4C20H26N4O2/c4*1-12(25)10-24(3)20(26)22-14-8-16-15-5-4-6-17-19(15)13(9-21-17)7-18(16)23(2)11-14/h4*4-6,9,14,16,18,21H,7-8,10-11H2,1-3H3,(H,22,26)/t4*14-,16+,18+/m0000/s1.
What are the key properties of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea has a molecular weight of 1417.82 g/mol, XLogP of 8.44, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea is sourced from PubChem (CID 91612697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).