3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

C39H51N9O4 — CID 170625830

About 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (PubChem CID 170625830) has the molecular formula C39H51N9O4 and a molecular weight of 709.90 g/mol. Its IUPAC name is 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• PubChem CID: 170625830
• Molecular Formula: C39H51N9O4
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.41
• IUPAC Name: 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• SMILES: COCC1CN(c2cnn(C(/C=C(\N)c3ccccc3O)=C(N)N)c2)CC(C)N1C1CCC(c2cccc3c2CCN3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C39H51N9O4/c1-24-20-45(27-19-43-47(22-27)35(38(41)42)18-32(40)31-6-3-4-9-36(31)49)21-28(23-52-2)48(24)26-12-10-25(11-13-26)29-7-5-8-33-30(29)16-17-46(33)34-14-15-37(50)44-39(34)51/h3-9,18-19,22,24-26,28,34,49H,10-17,20-21,23,40-42H2,1-2H3,(H,44,50,51)/b32-18-
• InChIKey: OVVBXOMYDNBQFB-CAQPMQTCSA-N
• XLogP: 3.05
• TPSA: 181.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (CID 170625830) is 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is COCC1CN(c2cnn(C(/C=C(\N)c3ccccc3O)=C(N)N)c2)CC(C)N1C1CCC(c2cccc3c2CCN3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The InChIKey is OVVBXOMYDNBQFB-CAQPMQTCSA-N. The full InChI is InChI=1S/C39H51N9O4/c1-24-20-45(27-19-43-47(22-27)35(38(41)42)18-32(40)31-6-3-4-9-36(31)49)21-28(23-52-2)48(24)26-12-10-25(11-13-26)29-7-5-8-33-30(29)16-17-46(33)34-14-15-37(50)44-39(34)51/h3-9,18-19,22,24-26,28,34,49H,10-17,20-21,23,40-42H2,1-2H3,(H,44,50,51)/b32-18-.

What are the key properties of 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione has a molecular weight of 709.90 g/mol, XLogP of 3.05, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-(methoxymethyl)-6-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).