dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate

C49H52N2O11 — CID 157138243

About dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate

dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate (PubChem CID 157138243) has the molecular formula C49H52N2O11 and a molecular weight of 844.96 g/mol. Its IUPAC name is dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate.

Molecular Properties

• Compound Name: dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate
• PubChem CID: 157138243
• Molecular Formula: C49H52N2O11
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.36
• IUPAC Name: dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate
• SMILES: CC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccc3ccccc3c21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C.COC(=O)CC(=O)OC
• InChI: InChI=1S/C23H21NO4.C21H23NO3.C5H8O4/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18;1-21(2)18(10-12-23)22(11-9-19-24-13-14-25-19)17-8-7-15-5-3-4-6-16(15)20(17)21;1-8-4(6)3-5(7)9-2/h4-9,12,18H,10-11H2,1-3H3;3-8,10,12,19H,9,11,13-14H2,1-2H3;3H2,1-2H3/b;18-10+
• InChIKey: AJWNQSNCHRZHFL-HBUCLXORSA-N
• XLogP: 7.13
• TPSA: 147.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	7.13
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-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?

The IUPAC name of dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate (CID 157138243) is dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate.

What is the SMILES notation for dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?

The canonical SMILES for dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate is CC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccc3ccccc3c21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C.COC(=O)CC(=O)OC.

What is the InChIKey of dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?

The InChIKey is AJWNQSNCHRZHFL-HBUCLXORSA-N. The full InChI is InChI=1S/C23H21NO4.C21H23NO3.C5H8O4/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18;1-21(2)18(10-12-23)22(11-9-19-24-13-14-25-19)17-8-7-15-5-3-4-6-16(15)20(17)21;1-8-4(6)3-5(7)9-2/h4-9,12,18H,10-11H2,1-3H3;3-8,10,12,19H,9,11,13-14H2,1-2H3;3H2,1-2H3/b;18-10+;.

What are the key properties of dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate?

dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate has a molecular weight of 844.96 g/mol, XLogP of 7.13, 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-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate is sourced from PubChem (CID 157138243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).