(3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H48N6O4 — CID 170450397

About (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170450397) has the molecular formula C45H48N6O4 and a molecular weight of 736.92 g/mol. Its IUPAC name is (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170450397
• Molecular Formula: C45H48N6O4
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.37
• IUPAC Name: (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-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(C7=C(c8cccnc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H48N6O4/c52-37-11-13-39-32(26-37)3-1-5-38(33-4-2-18-46-27-33)43(39)31-6-8-35(9-7-31)49-19-16-30(17-20-49)28-48-21-23-50(24-22-48)36-10-12-40-34(25-36)29-51(45(40)55)41-14-15-42(53)47-44(41)54/h2,4,6-13,18,25-27,30,41,52H,1,3,5,14-17,19-24,28-29H2,(H,47,53,54)/t41-/m1/s1
• InChIKey: QCBXBYYSMMMJFF-VQJSHJPSSA-N
• XLogP: 5.88
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170450397) is (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-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 (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-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(C7=C(c8cccnc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QCBXBYYSMMMJFF-VQJSHJPSSA-N. The full InChI is InChI=1S/C45H48N6O4/c52-37-11-13-39-32(26-37)3-1-5-38(33-4-2-18-46-27-33)43(39)31-6-8-35(9-7-31)49-19-16-30(17-20-49)28-48-21-23-50(24-22-48)36-10-12-40-34(25-36)29-51(45(40)55)41-14-15-42(53)47-44(41)54/h2,4,6-13,18,25-27,30,41,52H,1,3,5,14-17,19-24,28-29H2,(H,47,53,54)/t41-/m1/s1.

What are the key properties of (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 736.92 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170450397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).