[(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate

C63H72N4O4 — CID 164924579

About [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate

[(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate (PubChem CID 164924579) has the molecular formula C63H72N4O4 and a molecular weight of 949.29 g/mol. Its IUPAC name is [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate
• PubChem CID: 164924579
• Molecular Formula: C63H72N4O4
• Molecular Weight: 949.29 g/mol
• Exact Mass: 948.56
• IUPAC Name: [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate
• SMILES: O=C(CN1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)OC1C[C@H](c2ccccc2)[C@H](c2ccc(N3CCCC4(CCCNCCC4)CCC3)cc2)c2ccc(O)cc21
• InChI: InChI=1S/C63H72N4O4/c68-52-24-27-55-49(41-52)19-26-54(45-11-3-1-4-12-45)61(55)47-15-22-51(23-16-47)67-39-37-65(38-40-67)44-60(70)71-59-43-57(46-13-5-2-6-14-46)62(56-28-25-53(69)42-58(56)59)48-17-20-50(21-18-48)66-35-9-31-63(32-10-36-66)29-7-33-64-34-8-30-63/h1-6,11-18,20-25,27-28,41-42,54,57,59,61-62,64,68-69H,7-10,19,26,29-40,43-44H2/t54-,57-,59?,61+,62-/m1/s1
• InChIKey: NWZAGMMEQXOPKP-VXTNLGIWSA-N
• XLogP: 12.22
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.29
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate?

The IUPAC name of [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate (CID 164924579) is [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate.

What is the SMILES notation for [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate?

The canonical SMILES for [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate is O=C(CN1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)OC1C[C@H](c2ccccc2)[C@H](c2ccc(N3CCCC4(CCCNCCC4)CCC3)cc2)c2ccc(O)cc21.

What is the InChIKey of [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate?

The InChIKey is NWZAGMMEQXOPKP-VXTNLGIWSA-N. The full InChI is InChI=1S/C63H72N4O4/c68-52-24-27-55-49(41-52)19-26-54(45-11-3-1-4-12-45)61(55)47-15-22-51(23-16-47)67-39-37-65(38-40-67)44-60(70)71-59-43-57(46-13-5-2-6-14-46)62(56-28-25-53(69)42-58(56)59)48-17-20-50(21-18-48)66-35-9-31-63(32-10-36-66)29-7-33-64-34-8-30-63/h1-6,11-18,20-25,27-28,41-42,54,57,59,61-62,64,68-69H,7-10,19,26,29-40,43-44H2/t54-,57-,59?,61+,62-/m1/s1.

What are the key properties of [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate?

[(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate has a molecular weight of 949.29 g/mol, XLogP of 12.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 164924579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).