[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine

C54H73N7O5 — CID 169183386

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine (PubChem CID 169183386) has the molecular formula C54H73N7O5 and a molecular weight of 900.22 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine
• PubChem CID: 169183386
• Molecular Formula: C54H73N7O5
• Molecular Weight: 900.22 g/mol
• Exact Mass: 899.57
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine
• SMILES: C=C(C#CC)N1CCCC1.C=CN(C)C(C(=O)NC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3C)c1)C(=O)N1CCCCN1)C(C)C
• InChI: InChI=1S/C45H60N6O5.C9H13N/c1-11-49(8)41(29(2)3)43(53)48-38(44(54)51-20-13-12-19-47-51)24-32-21-30(4)22-34(23-32)33-16-17-39-36(25-33)37(26-45(6,7)27-56-28-52)42(50(39)9)35-15-14-18-46-40(35)31(5)55-10;1-3-6-9(2)10-7-4-5-8-10/h11,14-18,21-23,25,28-29,31,38,41,47H,1,12-13,19-20,24,26-27H2,2-10H3,(H,48,53);2,4-5,7-8H2,1H3
• InChIKey: LJVNDWZZJAVWCI-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.22
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine (CID 169183386) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine is C=C(C#CC)N1CCCC1.C=CN(C)C(C(=O)NC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3C)c1)C(=O)N1CCCCN1)C(C)C.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine?

The InChIKey is LJVNDWZZJAVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N6O5.C9H13N/c1-11-49(8)41(29(2)3)43(53)48-38(44(54)51-20-13-12-19-47-51)24-32-21-30(4)22-34(23-32)33-16-17-39-36(25-33)37(26-45(6,7)27-56-28-52)42(50(39)9)35-15-14-18-46-40(35)31(5)55-10;1-3-6-9(2)10-7-4-5-8-10/h11,14-18,21-23,25,28-29,31,38,41,47H,1,12-13,19-20,24,26-27H2,2-10H3,(H,48,53);2,4-5,7-8H2,1H3.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine has a molecular weight of 900.22 g/mol, XLogP of 8.54, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine is sourced from PubChem (CID 169183386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).