2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate

C62H87ClN14O8 — CID 176946823

About 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate

2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 176946823) has the molecular formula C62H87ClN14O8 and a molecular weight of 1191.92 g/mol. Its IUPAC name is 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 176946823
• Molecular Formula: C62H87ClN14O8
• Molecular Weight: 1191.92 g/mol
• Exact Mass: 1190.65
• IUPAC Name: 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCN1c2ccc(-c3cc(O)cc(CC(NC(=O)C(C4CCCC4)N(C)C)C(=O)N4CCCCN4)c3)cc2C(CC(C)(C)COC=O)C1c1cc(N2CCN(C)CC2)cnc1C(C)OC.N#CCC1CN(CC=O)CCN1C(=O)n1cnnc1Cl
• InChI: InChI=1S/C51H74N8O6.C11H13ClN6O2/c1-9-58-45-17-16-37(38-24-35(25-40(61)27-38)26-44(50(63)59-19-13-12-18-53-59)54-49(62)47(55(5)6)36-14-10-11-15-36)28-41(45)43(30-51(3,4)32-65-33-60)48(58)42-29-39(31-52-46(42)34(2)64-8)57-22-20-56(7)21-23-57;12-10-15-14-8-18(10)11(20)17-4-3-16(5-6-19)7-9(17)1-2-13/h16-17,24-25,27-29,31,33-34,36,43-44,47-48,53,61H,9-15,18-23,26,30,32H2,1-8H3,(H,54,62);6,8-9H,1,3-5,7H2
• InChIKey: KSECDDZNKMIQGU-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 238.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.92
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate (CID 176946823) is 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate is CCN1c2ccc(-c3cc(O)cc(CC(NC(=O)C(C4CCCC4)N(C)C)C(=O)N4CCCCN4)c3)cc2C(CC(C)(C)COC=O)C1c1cc(N2CCN(C)CC2)cnc1C(C)OC.N#CCC1CN(CC=O)CCN1C(=O)n1cnnc1Cl.

What is the InChIKey of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is KSECDDZNKMIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N8O6.C11H13ClN6O2/c1-9-58-45-17-16-37(38-24-35(25-40(61)27-38)26-44(50(63)59-19-13-12-18-53-59)54-49(62)47(55(5)6)36-14-10-11-15-36)28-41(45)43(30-51(3,4)32-65-33-60)48(58)42-29-39(31-52-46(42)34(2)64-8)57-22-20-56(7)21-23-57;12-10-15-14-8-18(10)11(20)17-4-3-16(5-6-19)7-9(17)1-2-13/h16-17,24-25,27-29,31,33-34,36,43-44,47-48,53,61H,9-15,18-23,26,30,32H2,1-8H3,(H,54,62);6,8-9H,1,3-5,7H2.

What are the key properties of 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 1191.92 g/mol, XLogP of 6.44, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 176946823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).