ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride

C36H43ClN4O9 — CID 67730214

IUPACethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride
SMILESCCOC(=O)c1cc(OC)c(OC)cc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(OC)c(OC)cc21.Cl
InChIInChI=1S/C36H42N4O9.ClH/c1-7-49-35(42)23-15-29(45-3)31(47-5)17-26(23)38-40-27-18-32(48-6)30(46-4)16-24(27)34(41)39(36(40)43)14-13-25-33-20(19-37-25)11-12-21-22(33)9-8-10-28(21)44-2;/h8-10,15-18,20,25,33,37-38H,7,11-14,19H2,1-6H3;1H
InChIKeyYVAFQJDELFYALM-UHFFFAOYSA-N
MW711.21 g/mol
LogP4.39
Rot. Bonds12

About ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride

ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride (PubChem CID 67730214) has the molecular formula C36H43ClN4O9 and a molecular weight of 711.21 g/mol. Its IUPAC name is ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride
PubChem CID67730214
Molecular FormulaC36H43ClN4O9
Molecular Weight711.21 g/mol
Exact Mass710.27
IUPAC Nameethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride
SMILESCCOC(=O)c1cc(OC)c(OC)cc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(OC)c(OC)cc21.Cl
InChIInChI=1S/C36H42N4O9.ClH/c1-7-49-35(42)23-15-29(45-3)31(47-5)17-26(23)38-40-27-18-32(48-6)30(46-4)16-24(27)34(41)39(36(40)43)14-13-25-33-20(19-37-25)11-12-21-22(33)9-8-10-28(21)44-2;/h8-10,15-18,20,25,33,37-38H,7,11-14,19H2,1-6H3;1H
InChIKeyYVAFQJDELFYALM-UHFFFAOYSA-N
XLogP4.39
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.21
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride?
The IUPAC name of ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride (CID 67730214) is ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride?
The canonical SMILES for ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride is CCOC(=O)c1cc(OC)c(OC)cc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(OC)c(OC)cc21.Cl.
What is the InChIKey of ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride?
The InChIKey is YVAFQJDELFYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O9.ClH/c1-7-49-35(42)23-15-29(45-3)31(47-5)17-26(23)38-40-27-18-32(48-6)30(46-4)16-24(27)34(41)39(36(40)43)14-13-25-33-20(19-37-25)11-12-21-22(33)9-8-10-28(21)44-2;/h8-10,15-18,20,25,33,37-38H,7,11-14,19H2,1-6H3;1H.
What are the key properties of ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride?
ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride has a molecular weight of 711.21 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride is sourced from PubChem (CID 67730214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).