3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione

C40H49N11O4 — CID 171626800

About 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione

3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione (PubChem CID 171626800) has the molecular formula C40H49N11O4 and a molecular weight of 747.91 g/mol. Its IUPAC name is 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171626800
• Molecular Formula: C40H49N11O4
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.40
• IUPAC Name: 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(CC2CCN(c3ccc4cnn(C5CCC(=O)NC5=O)c4c3)CC2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
• InChI: InChI=1S/C40H49N11O4/c1-25-21-46(23-27-11-13-47(14-12-27)29-8-7-28-19-42-51(34(28)17-29)33-9-10-37(53)43-39(33)54)22-26(2)50(25)40(55)48-15-16-49-30(24-48)20-41-38-35(49)18-32(44-45-38)31-5-3-4-6-36(31)52/h3-8,17-19,25-27,30,33,52H,9-16,20-24H2,1-2H3,(H,41,45)(H,43,53,54)/t25-,26+,30-,33?/m0/s1
• InChIKey: XYENWRDIBPLMRI-UIKCTBCKSA-N
• XLogP: 3.52
• TPSA: 155.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione (CID 171626800) is 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione is C[C@@H]1CN(CC2CCN(c3ccc4cnn(C5CCC(=O)NC5=O)c4c3)CC2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1.

What is the InChIKey of 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione?

The InChIKey is XYENWRDIBPLMRI-UIKCTBCKSA-N. The full InChI is InChI=1S/C40H49N11O4/c1-25-21-46(23-27-11-13-47(14-12-27)29-8-7-28-19-42-51(34(28)17-29)33-9-10-37(53)43-39(33)54)22-26(2)50(25)40(55)48-15-16-49-30(24-48)20-41-38-35(49)18-32(44-45-38)31-5-3-4-6-36(31)52/h3-8,17-19,25-27,30,33,52H,9-16,20-24H2,1-2H3,(H,41,45)(H,43,53,54)/t25-,26+,30-,33?/m0/s1.

What are the key properties of 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione?

3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione has a molecular weight of 747.91 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(3R,5S)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]indazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171626800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).