5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one

C43H50N4O2 — CID 176736924

About 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one

5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 176736924) has the molecular formula C43H50N4O2 and a molecular weight of 654.90 g/mol. Its IUPAC name is 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one
• PubChem CID: 176736924
• Molecular Formula: C43H50N4O2
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.39
• IUPAC Name: 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one
• SMILES: CC(C)N1Cc2cc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)ccc2C1=O
• InChI: InChI=1S/C43H50N4O2/c1-30(2)47-29-35-26-37(13-16-41(35)43(47)49)46-24-22-44(23-25-46)28-31-18-20-45(21-19-31)36-11-8-33(9-12-36)42-39(32-6-4-3-5-7-32)15-10-34-27-38(48)14-17-40(34)42/h3-9,11-14,16-17,26-27,30-31,39,42,48H,10,15,18-25,28-29H2,1-2H3/t39-,42+/m1/s1
• InChIKey: PVSQDBHEKFRRHY-QHIUNZLJSA-N
• XLogP: 7.66
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one?

The IUPAC name of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one (CID 176736924) is 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one?

The canonical SMILES for 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2cc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)ccc2C1=O.

What is the InChIKey of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one?

The InChIKey is PVSQDBHEKFRRHY-QHIUNZLJSA-N. The full InChI is InChI=1S/C43H50N4O2/c1-30(2)47-29-35-26-37(13-16-41(35)43(47)49)46-24-22-44(23-25-46)28-31-18-20-45(21-19-31)36-11-8-33(9-12-36)42-39(32-6-4-3-5-7-32)15-10-34-27-38(48)14-17-40(34)42/h3-9,11-14,16-17,26-27,30-31,39,42,48H,10,15,18-25,28-29H2,1-2H3/t39-,42+/m1/s1.

What are the key properties of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one?

5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 654.90 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 176736924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).