5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C48H50N6O3 — CID 159635642

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

5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 159635642) has the molecular formula C48H50N6O3 and a molecular weight of 758.97 g/mol. Its IUPAC name is 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 159635642
• Molecular Formula: C48H50N6O3
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.39
• IUPAC Name: 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(-c4cnn(C5CN(CC6CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H50N6O3/c1-31-7-18-45(47(56)50-31)53-27-37-23-35(10-16-44(37)48(53)57)38-25-49-54(28-38)40-29-51(30-40)26-32-19-21-52(22-20-32)39-12-8-34(9-13-39)46-42(33-5-3-2-4-6-33)15-11-36-24-41(55)14-17-43(36)46/h2-6,8-10,12-14,16-17,23-25,28,32,40,42,45-46,55H,1,7,11,15,18-22,26-27,29-30H2,(H,50,56)/t42-,45?,46+/m1/s1
• InChIKey: DFMZKRYNVFHGJD-LCFRKZJSSA-N
• XLogP: 7.64
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 159635642) is 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(-c4cnn(C5CN(CC6CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)c4)ccc3C2=O)C(=O)N1.

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

The InChIKey is DFMZKRYNVFHGJD-LCFRKZJSSA-N. The full InChI is InChI=1S/C48H50N6O3/c1-31-7-18-45(47(56)50-31)53-27-37-23-35(10-16-44(37)48(53)57)38-25-49-54(28-38)40-29-51(30-40)26-32-19-21-52(22-20-32)39-12-8-34(9-13-39)46-42(33-5-3-2-4-6-33)15-11-36-24-41(55)14-17-43(36)46/h2-6,8-10,12-14,16-17,23-25,28,32,40,42,45-46,55H,1,7,11,15,18-22,26-27,29-30H2,(H,50,56)/t42-,45?,46+/m1/s1.

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

5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 758.97 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]azetidin-3-yl]pyrazol-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159635642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).