[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate

C44H58N6O5 — CID 168983230

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 168983230) has the molecular formula C44H58N6O5 and a molecular weight of 750.99 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 168983230
• Molecular Formula: C44H58N6O5
• Molecular Weight: 750.99 g/mol
• Exact Mass: 750.45
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=CN(C)C(C(=O)NC(Cc1cccc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3C)c1)C(=O)N1CCCCN1)C(C)C
• InChI: InChI=1S/C44H58N6O5/c1-10-48(7)40(29(2)3)42(52)47-37(43(53)50-22-12-11-21-46-50)24-31-15-13-16-32(23-31)33-18-19-38-35(25-33)36(26-44(5,6)27-55-28-51)41(49(38)8)34-17-14-20-45-39(34)30(4)54-9/h10,13-20,23,25,28-30,37,40,46H,1,11-12,21-22,24,26-27H2,2-9H3,(H,47,52)
• InChIKey: OAWIGISOOPTREY-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.99
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate (CID 168983230) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate.

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

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate is C=CN(C)C(C(=O)NC(Cc1cccc(-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]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is OAWIGISOOPTREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N6O5/c1-10-48(7)40(29(2)3)42(52)47-37(43(53)50-22-12-11-21-46-50)24-31-15-13-16-32(23-31)33-18-19-38-35(25-33)36(26-44(5,6)27-55-28-51)41(49(38)8)34-17-14-20-45-39(34)30(4)54-9/h10,13-20,23,25,28-30,37,40,46H,1,11-12,21-22,24,26-27H2,2-9H3,(H,47,52).

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

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 750.99 g/mol, XLogP of 6.61, 17 rotatable bonds, 2 hydrogen bond donors, and 9 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]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 168983230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).