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

C28H43N5O2 — CID 149261136

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

1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea (PubChem CID 149261136) has the molecular formula C28H43N5O2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea.

Molecular Properties

• Compound Name: 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea
• PubChem CID: 149261136
• Molecular Formula: C28H43N5O2
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.34
• IUPAC Name: 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea
• SMILES: CCCN1C[C@H](CN(CCCN(C)CC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)CC21
• InChI: InChI=1S/C28H43N5O2/c1-5-11-32-18-21(19-33(28(35)29-6-2)13-8-12-31(4)17-20(3)34)14-24-23-9-7-10-25-27(23)22(16-30-25)15-26(24)32/h7,9-10,16,21,24,26,30H,5-6,8,11-15,17-19H2,1-4H3,(H,29,35)/t21-,24-,26?/m1/s1
• InChIKey: XPGGLRMKLMXEEJ-KRNSLYCCSA-N
• XLogP: 3.85
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea?

The IUPAC name of 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea (CID 149261136) is 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea.

What is the SMILES notation for 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea?

The canonical SMILES for 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea is CCCN1C[C@H](CN(CCCN(C)CC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.

What is the InChIKey of 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea?

The InChIKey is XPGGLRMKLMXEEJ-KRNSLYCCSA-N. The full InChI is InChI=1S/C28H43N5O2/c1-5-11-32-18-21(19-33(28(35)29-6-2)13-8-12-31(4)17-20(3)34)14-24-23-9-7-10-25-27(23)22(16-30-25)15-26(24)32/h7,9-10,16,21,24,26,30H,5-6,8,11-15,17-19H2,1-4H3,(H,29,35)/t21-,24-,26?/m1/s1.

What are the key properties of 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea?

1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea has a molecular weight of 481.69 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-ethyl-1-[3-[methyl(2-oxopropyl)amino]propyl]urea is sourced from PubChem (CID 149261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).