[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal

C53H73N9O7 — CID 166115769

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal (PubChem CID 166115769) has the molecular formula C53H73N9O7 and a molecular weight of 948.22 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal
• PubChem CID: 166115769
• Molecular Formula: C53H73N9O7
• Molecular Weight: 948.22 g/mol
• Exact Mass: 947.56
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal
• SMILES: C=CC=O.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)ccc21.CNc1cnc(C=O)n1C
• InChI: InChI=1S/C44H60N6O5.C6H9N3O.C3H4O/c1-10-49-38-19-18-33(25-35(38)36(26-44(5,6)27-55-28-51)41(49)34-17-14-20-45-39(34)30(4)54-9)32-16-13-15-31(23-32)24-37(43(53)50-22-12-11-21-46-50)47-42(52)40(29(2)3)48(7)8;1-7-5-3-8-6(4-10)9(5)2;1-2-3-4/h13-20,23,25,28-30,37,40,46H,10-12,21-22,24,26-27H2,1-9H3,(H,47,52);3-4,7H,1-2H3;2-3H,1H2
• InChIKey: RZIAODVEJXIRBL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 182.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.22
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal (CID 166115769) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal is C=CC=O.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)ccc21.CNc1cnc(C=O)n1C.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal?

The InChIKey is RZIAODVEJXIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O5.C6H9N3O.C3H4O/c1-10-49-38-19-18-33(25-35(38)36(26-44(5,6)27-55-28-51)41(49)34-17-14-20-45-39(34)30(4)54-9)32-16-13-15-31(23-32)24-37(43(53)50-22-12-11-21-46-50)47-42(52)40(29(2)3)48(7)8;1-7-5-3-8-6(4-10)9(5)2;1-2-3-4/h13-20,23,25,28-30,37,40,46H,10-12,21-22,24,26-27H2,1-9H3,(H,47,52);3-4,7H,1-2H3;2-3H,1H2.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal has a molecular weight of 948.22 g/mol, XLogP of 7.23, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methyl-5-(methylamino)imidazole-2-carbaldehyde;prop-2-enal is sourced from PubChem (CID 166115769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).