5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C46H52N4O5 — CID 158634606

About 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 158634606) has the molecular formula C46H52N4O5 and a molecular weight of 740.95 g/mol. Its IUPAC name is 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 158634606
• Molecular Formula: C46H52N4O5
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.39
• IUPAC Name: 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(N4CCN(CCC(C)(O)CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H52N4O5/c1-31-8-19-42(44(52)47-31)50-30-35-28-36(12-17-41(35)45(50)53)49-25-23-48(24-26-49)22-20-46(2,54)21-27-55-38-14-9-33(10-15-38)43-39(32-6-4-3-5-7-32)16-11-34-29-37(51)13-18-40(34)43/h3-7,9-10,12-15,17-18,28-29,39,42-43,51,54H,1,8,11,16,19-27,30H2,2H3,(H,47,52)/t39-,42?,43+,46?/m1/s1
• InChIKey: QVTGRGCBLQZDJM-AJHKIZCVSA-N
• XLogP: 6.73
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 158634606) is 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(N4CCN(CCC(C)(O)CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is QVTGRGCBLQZDJM-AJHKIZCVSA-N. The full InChI is InChI=1S/C46H52N4O5/c1-31-8-19-42(44(52)47-31)50-30-35-28-36(12-17-41(35)45(50)53)49-25-23-48(24-26-49)22-20-46(2,54)21-27-55-38-14-9-33(10-15-38)43-39(32-6-4-3-5-7-32)16-11-34-29-37(51)13-18-40(34)43/h3-7,9-10,12-15,17-18,28-29,39,42-43,51,54H,1,8,11,16,19-27,30H2,2H3,(H,47,52)/t39-,42?,43+,46?/m1/s1.

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

5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 740.95 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158634606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).