ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate

C36H42N4O5 — CID 67730175

About ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate

ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate (PubChem CID 67730175) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate
• PubChem CID: 67730175
• Molecular Formula: C36H42N4O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.32
• IUPAC Name: ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate
• SMILES: CCOC(=O)c1cc(C)cc(C)c1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(C)cc(C)c21
• InChI: InChI=1S/C36H42N4O5/c1-7-45-35(42)27-17-20(2)15-22(4)32(27)38-40-33-23(5)16-21(3)18-28(33)34(41)39(36(40)43)14-13-29-31-24(19-37-29)11-12-25-26(31)9-8-10-30(25)44-6/h8-10,15-18,24,29,31,37-38H,7,11-14,19H2,1-6H3
• InChIKey: CSKZBAKTIFKUEO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate?

The IUPAC name of ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate (CID 67730175) is ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate.

What is the SMILES notation for ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate?

The canonical SMILES for ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate is CCOC(=O)c1cc(C)cc(C)c1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(C)cc(C)c21.

What is the InChIKey of ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate?

The InChIKey is CSKZBAKTIFKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-7-45-35(42)27-17-20(2)15-22(4)32(27)38-40-33-23(5)16-21(3)18-28(33)34(41)39(36(40)43)14-13-29-31-24(19-37-29)11-12-25-26(31)9-8-10-30(25)44-6/h8-10,15-18,24,29,31,37-38H,7,11-14,19H2,1-6H3.

What are the key properties of ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate?

ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate has a molecular weight of 610.76 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 67730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).