N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide

C96H132N12O8 — CID 90758922

About N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide

N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide (PubChem CID 90758922) has the molecular formula C96H132N12O8 and a molecular weight of 1582.19 g/mol. Its IUPAC name is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide.

Molecular Properties

• Compound Name: N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide
• PubChem CID: 90758922
• Molecular Formula: C96H132N12O8
• Molecular Weight: 1582.19 g/mol
• Exact Mass: 1581.03
• IUPAC Name: N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide
• SMILES: CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/4C24H33N3O2/c4*1-3-10-27-15-17(13-26-23(29)9-4-6-16(2)28)11-20-19-7-5-8-21-24(19)18(14-25-21)12-22(20)27/h4*5,7-8,14,17,20,22,25H,3-4,6,9-13,15H2,1-2H3,(H,26,29)/t4*17-,20+,22+/m0000/s1
• InChIKey: XZOXBHXFNTYLHF-HIXOQMQHSA-N
• XLogP: 15.13
• TPSA: 260.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.19
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide?

The IUPAC name of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide (CID 90758922) is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide.

What is the SMILES notation for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide?

The canonical SMILES for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide is CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(=O)CCCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide?

The InChIKey is XZOXBHXFNTYLHF-HIXOQMQHSA-N. The full InChI is InChI=1S/4C24H33N3O2/c4*1-3-10-27-15-17(13-26-23(29)9-4-6-16(2)28)11-20-19-7-5-8-21-24(19)18(14-25-21)12-22(20)27/h4*5,7-8,14,17,20,22,25H,3-4,6,9-13,15H2,1-2H3,(H,26,29)/t4*17-,20+,22+/m0000/s1.

What are the key properties of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide?

N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide has a molecular weight of 1582.19 g/mol, XLogP of 15.13, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide is sourced from PubChem (CID 90758922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).