[3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate

C57H74N14O6S — CID 176946949

About [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 176946949) has the molecular formula C57H74N14O6S and a molecular weight of 1083.38 g/mol. Its IUPAC name is [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 176946949
• Molecular Formula: C57H74N14O6S
• Molecular Weight: 1083.38 g/mol
• Exact Mass: 1082.56
• IUPAC Name: [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(C4CCCC4)N4CC5(CN(C(=O)n6cc(C#N)nn6)C5)C4)C(=O)N4CCCCN4)n3)ccc21
• InChI: InChI=1S/C57H74N14O6S/c1-6-69-48-16-13-39(23-43(48)45(26-56(3,4)35-77-36-72)52(69)44-24-42(28-59-50(44)37(2)76-5)66-21-19-65(20-22-66)41-14-15-41)47-30-78-49(61-47)25-46(54(74)70-18-10-9-17-60-70)62-53(73)51(38-11-7-8-12-38)67-31-57(32-67)33-68(34-57)55(75)71-29-40(27-58)63-64-71/h13,16,23-24,28-30,36-38,41,46,51,60H,6-12,14-15,17-22,25-26,31-35H2,1-5H3,(H,62,73)
• InChIKey: QTBCFHMJMRORNX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 212.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.38
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate (CID 176946949) is [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(C4CCCC4)N4CC5(CN(C(=O)n6cc(C#N)nn6)C5)C4)C(=O)N4CCCCN4)n3)ccc21.

What is the InChIKey of [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is QTBCFHMJMRORNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N14O6S/c1-6-69-48-16-13-39(23-43(48)45(26-56(3,4)35-77-36-72)52(69)44-24-42(28-59-50(44)37(2)76-5)66-21-19-65(20-22-66)41-14-15-41)47-30-78-49(61-47)25-46(54(74)70-18-10-9-17-60-70)62-53(73)51(38-11-7-8-12-38)67-31-57(32-67)33-68(34-57)55(75)71-29-40(27-58)63-64-71/h13,16,23-24,28-30,36-38,41,46,51,60H,6-12,14-15,17-22,25-26,31-35H2,1-5H3,(H,62,73).

What are the key properties of [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 1083.38 g/mol, XLogP of 6.04, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 176946949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).