(3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C51H92N8O4 — CID 172611690

About (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 172611690) has the molecular formula C51H92N8O4 and a molecular weight of 881.35 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 172611690
• Molecular Formula: C51H92N8O4
• Molecular Weight: 881.35 g/mol
• Exact Mass: 880.72
• IUPAC Name: (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: CC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(CCN4CCC[C@H](C)C4)CC3)C2=O)C(=O)N2CCC3(CCC3N(C)C)CC2)C1=O
• InChI: InChI=1S/C51H92N8O4/c1-36(2)31-42-47(60)59(30-21-52-42)45(50(63)57-27-19-51(20-28-57)18-14-46(51)54(8)9)34-39(6)13-12-38(5)33-43-48(61)58(29-22-53-43)44(32-37(3)4)49(62)56-25-16-41(17-26-56)15-24-55-23-10-11-40(7)35-55/h36-46,52-53H,10-35H2,1-9H3/t38?,39?,40-,42-,43-,44-,45-,46?/m0/s1
• InChIKey: NRUVFTZCOPZEDL-UFUJBMJWSA-N
• XLogP: 5.94
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.35
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 172611690) is (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(CCN4CCC[C@H](C)C4)CC3)C2=O)C(=O)N2CCC3(CCC3N(C)C)CC2)C1=O.

What is the InChIKey of (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The InChIKey is NRUVFTZCOPZEDL-UFUJBMJWSA-N. The full InChI is InChI=1S/C51H92N8O4/c1-36(2)31-42-47(60)59(30-21-52-42)45(50(63)57-27-19-51(20-28-57)18-14-46(51)54(8)9)34-39(6)13-12-38(5)33-43-48(61)58(29-22-53-43)44(32-37(3)4)49(62)56-25-16-41(17-26-56)15-24-55-23-10-11-40(7)35-55/h36-46,52-53H,10-35H2,1-9H3/t38?,39?,40-,42-,43-,44-,45-,46?/m0/s1.

What are the key properties of (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

(3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 881.35 g/mol, XLogP of 5.94, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-[3-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 172611690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).