dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate

C41H48N2O11 — CID 161099616

About dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate

dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate (PubChem CID 161099616) has the molecular formula C41H48N2O11 and a molecular weight of 744.84 g/mol. Its IUPAC name is dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
• PubChem CID: 161099616
• Molecular Formula: C41H48N2O11
• Molecular Weight: 744.84 g/mol
• Exact Mass: 744.33
• IUPAC Name: dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
• SMILES: CC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccccc21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccccc1C3(C)C.COC(=O)CC(=O)OC
• InChI: InChI=1S/C19H19NO4.C17H21NO3.C5H8O4/c1-19(2)13-6-4-5-7-14(13)20-9-8-15-11(16(19)20)10-12(17(21)23-3)18(22)24-15;1-17(2)13-5-3-4-6-14(13)18(15(17)8-10-19)9-7-16-20-11-12-21-16;1-8-4(6)3-5(7)9-2/h4-7,10,15H,8-9H2,1-3H3;3-6,8,10,16H,7,9,11-12H2,1-2H3;3H2,1-2H3/b;15-8+
• InChIKey: UIGCEUDQBZWZSO-RUVXTWMESA-N
• XLogP: 4.82
• TPSA: 147.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.84
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?

The IUPAC name of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate (CID 161099616) is dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate.

What is the SMILES notation for dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?

The canonical SMILES for dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate is CC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccccc21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccccc1C3(C)C.COC(=O)CC(=O)OC.

What is the InChIKey of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?

The InChIKey is UIGCEUDQBZWZSO-RUVXTWMESA-N. The full InChI is InChI=1S/C19H19NO4.C17H21NO3.C5H8O4/c1-19(2)13-6-4-5-7-14(13)20-9-8-15-11(16(19)20)10-12(17(21)23-3)18(22)24-15;1-17(2)13-5-3-4-6-14(13)18(15(17)8-10-19)9-7-16-20-11-12-21-16;1-8-4(6)3-5(7)9-2/h4-7,10,15H,8-9H2,1-3H3;3-6,8,10,16H,7,9,11-12H2,1-2H3;3H2,1-2H3/b;15-8+;.

What are the key properties of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate?

dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate has a molecular weight of 744.84 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate is sourced from PubChem (CID 161099616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).