(3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H55N5O4 — CID 170707107

About (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707107) has the molecular formula C45H55N5O4 and a molecular weight of 729.97 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170707107
• Molecular Formula: C45H55N5O4
• Molecular Weight: 729.97 g/mol
• Exact Mass: 729.43
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7CC7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H55N5O4/c51-38-12-14-39-33(27-38)5-6-34(25-30-3-1-2-4-30)43(39)32-7-9-36(10-8-32)48-19-17-31(18-20-48)28-47-21-23-49(24-22-47)37-11-13-40-35(26-37)29-50(45(40)54)41-15-16-42(52)46-44(41)53/h7-14,26-27,30-31,34,41,43,51H,1-6,15-25,28-29H2,(H,46,52,53)/t34-,41+,43+/m1/s1
• InChIKey: RMPGUMKQXDJRLB-QSRFPTTISA-N
• XLogP: 6.47
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.97
LogP ≤ 5	6.47
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707107) is (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7CC7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is RMPGUMKQXDJRLB-QSRFPTTISA-N. The full InChI is InChI=1S/C45H55N5O4/c51-38-12-14-39-33(27-38)5-6-34(25-30-3-1-2-4-30)43(39)32-7-9-36(10-8-32)48-19-17-31(18-20-48)28-47-21-23-49(24-22-47)37-11-13-40-35(26-37)29-50(45(40)54)41-15-16-42(52)46-44(41)53/h7-14,26-27,30-31,34,41,43,51H,1-6,15-25,28-29H2,(H,46,52,53)/t34-,41+,43+/m1/s1.

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

(3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 729.97 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).