[3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane

C46H64N6O7 — CID 171516529

About [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane

[3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane (PubChem CID 171516529) has the molecular formula C46H64N6O7 and a molecular weight of 813.05 g/mol. Its IUPAC name is [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane.

Molecular Properties

• Compound Name: [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane
• PubChem CID: 171516529
• Molecular Formula: C46H64N6O7
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.48
• IUPAC Name: [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane
• SMILES: CCC.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)CN(C)C(C)=O)C(=O)N4CCC[C@@H](C)N4)c3)ccc21
• InChI: InChI=1S/C43H56N6O7.C3H8/c1-9-48-38-15-14-31(22-35(38)36(23-43(5,6)25-56-26-50)41(48)34-13-10-16-44-40(34)28(3)55-8)32-18-30(19-33(52)21-32)20-37(45-39(53)24-47(7)29(4)51)42(54)49-17-11-12-27(2)46-49;1-3-2/h10,13-16,18-19,21-22,26-28,37,46,52H,9,11-12,17,20,23-25H2,1-8H3,(H,45,53);3H2,1-2H3/t27-,28?,37?;/m1./s1
• InChIKey: QYOQFWRAYIKONQ-BFHQLBPASA-N
• XLogP: 6.98
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane?

The IUPAC name of [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane (CID 171516529) is [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane.

What is the SMILES notation for [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane?

The canonical SMILES for [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane is CCC.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)CN(C)C(C)=O)C(=O)N4CCC[C@@H](C)N4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane?

The InChIKey is QYOQFWRAYIKONQ-BFHQLBPASA-N. The full InChI is InChI=1S/C43H56N6O7.C3H8/c1-9-48-38-15-14-31(22-35(38)36(23-43(5,6)25-56-26-50)41(48)34-13-10-16-44-40(34)28(3)55-8)32-18-30(19-33(52)21-32)20-37(45-39(53)24-47(7)29(4)51)42(54)49-17-11-12-27(2)46-49;1-3-2/h10,13-16,18-19,21-22,26-28,37,46,52H,9,11-12,17,20,23-25H2,1-8H3,(H,45,53);3H2,1-2H3/t27-,28?,37?;/m1./s1.

What are the key properties of [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane?

[3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane has a molecular weight of 813.05 g/mol, XLogP of 6.98, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane is sourced from PubChem (CID 171516529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).