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

C80H108N12O4 — CID 91079025

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

N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide (PubChem CID 91079025) has the molecular formula C80H108N12O4 and a molecular weight of 1301.82 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]acetamide.

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]acetamide
• PubChem CID: 91079025
• Molecular Formula: C80H108N12O4
• Molecular Weight: 1301.82 g/mol
• Exact Mass: 1300.86
• IUPAC Name: N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide
• SMILES: 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
• InChI: InChI=1S/4C20H27N3O/c4*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*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t4*14-,17+,19+/m0000/s1
• InChIKey: YWKXZVQIXBKADI-BQTYXVGHSA-N
• XLogP: 12.18
• TPSA: 192.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.82
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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]acetamide?

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]acetamide (CID 91079025) is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide.

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]acetamide?

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]acetamide 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.

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]acetamide?

The InChIKey is YWKXZVQIXBKADI-BQTYXVGHSA-N. The full InChI is InChI=1S/4C20H27N3O/c4*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*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t4*14-,17+,19+/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]acetamide?

N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide has a molecular weight of 1301.82 g/mol, XLogP of 12.18, 16 rotatable bonds, 8 hydrogen bond donors, and 8 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]acetamide is sourced from PubChem (CID 91079025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).