hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one

C141H190N20O7S — CID 158436887

IUPAChexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C21H28N2OS.6C20H27N3O/c1-3-7-23-11-15(13-25-12-14(2)24)8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23;6*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23/h4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3;6*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t15-,18-,20-;6*14-,17+,19+/m1000000/s1
InChIKeyHCILLVSTCHBZSO-GTNUZASHSA-N
MW2309.27 g/mol
LogP22.50
Rot. Bonds30

About hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one

hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one (PubChem CID 158436887) has the molecular formula C141H190N20O7S and a molecular weight of 2309.27 g/mol. Its IUPAC name is hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one.

Molecular Properties

Compound Namehexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
PubChem CID158436887
Molecular FormulaC141H190N20O7S
Molecular Weight2309.27 g/mol
Exact Mass2307.48
IUPAC Namehexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C21H28N2OS.6C20H27N3O/c1-3-7-23-11-15(13-25-12-14(2)24)8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23;6*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23/h4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3;6*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t15-,18-,20-;6*14-,17+,19+/m1000000/s1
InChIKeyHCILLVSTCHBZSO-GTNUZASHSA-N
XLogP22.50
TPSA324.88 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002309.27
LogP ≤ 522.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one?
The IUPAC name of hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one (CID 158436887) is hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one.
What is the SMILES notation for hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one?
The canonical SMILES for hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one is CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one?
The InChIKey is HCILLVSTCHBZSO-GTNUZASHSA-N. The full InChI is InChI=1S/C21H28N2OS.6C20H27N3O/c1-3-7-23-11-15(13-25-12-14(2)24)8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23;6*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23/h4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3;6*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t15-,18-,20-;6*14-,17+,19+/m1000000/s1.
What are the key properties of hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one?
hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one has a molecular weight of 2309.27 g/mol, XLogP of 22.50, 30 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one is sourced from PubChem (CID 158436887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).