(3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione

C49H58N4O4 — CID 170729656

About (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione

(3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione (PubChem CID 170729656) has the molecular formula C49H58N4O4 and a molecular weight of 767.03 g/mol. Its IUPAC name is (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione
• PubChem CID: 170729656
• Molecular Formula: C49H58N4O4
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.45
• IUPAC Name: (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC3(CC2)CC(CN2CCC(c4ccc(N[C@H]5CCC(=O)NC5=O)c(C)c4)CC2)C3)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C49H58N4O4/c1-32-26-36(9-15-43(32)50-44-16-17-46(55)51-48(44)56)34-18-22-52(23-19-34)31-33-29-49(30-33)20-24-53(25-21-49)38-10-13-42(45(28-38)57-2)47-40(35-6-4-3-5-7-35)12-8-37-27-39(54)11-14-41(37)47/h3-7,9-11,13-15,26-28,33-34,40,44,47,50,54H,8,12,16-25,29-31H2,1-2H3,(H,51,55,56)/t40-,44+,47+/m1/s1
• InChIKey: VDWPYLGDVAECOU-OEWMNAEZSA-N
• XLogP: 8.66
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione (CID 170729656) is (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione is COc1cc(N2CCC3(CC2)CC(CN2CCC(c4ccc(N[C@H]5CCC(=O)NC5=O)c(C)c4)CC2)C3)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1.

What is the InChIKey of (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione?

The InChIKey is VDWPYLGDVAECOU-OEWMNAEZSA-N. The full InChI is InChI=1S/C49H58N4O4/c1-32-26-36(9-15-43(32)50-44-16-17-46(55)51-48(44)56)34-18-22-52(23-19-34)31-33-29-49(30-33)20-24-53(25-21-49)38-10-13-42(45(28-38)57-2)47-40(35-6-4-3-5-7-35)12-8-37-27-39(54)11-14-41(37)47/h3-7,9-11,13-15,26-28,33-34,40,44,47,50,54H,8,12,16-25,29-31H2,1-2H3,(H,51,55,56)/t40-,44+,47+/m1/s1.

What are the key properties of (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione?

(3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione has a molecular weight of 767.03 g/mol, XLogP of 8.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[1-[[7-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 170729656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).