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

C34H39ClN4O7 — CID 67730246

IUPACethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cc(OC)ccc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(OC)ccc21.Cl
InChIInChI=1S/C34H38N4O7.ClH/c1-5-45-33(40)25-17-21(42-2)10-13-27(25)36-38-29-14-11-22(43-3)18-26(29)32(39)37(34(38)41)16-15-28-31-20(19-35-28)9-12-23-24(31)7-6-8-30(23)44-4;/h6-8,10-11,13-14,17-18,20,28,31,35-36H,5,9,12,15-16,19H2,1-4H3;1H
InChIKeyHVQKACJNNCESGH-UHFFFAOYSA-N
MW651.16 g/mol
LogP4.37
Rot. Bonds10

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

ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride (PubChem CID 67730246) has the molecular formula C34H39ClN4O7 and a molecular weight of 651.16 g/mol. Its IUPAC name is ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
PubChem CID67730246
Molecular FormulaC34H39ClN4O7
Molecular Weight651.16 g/mol
Exact Mass650.25
IUPAC Nameethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cc(OC)ccc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(OC)ccc21.Cl
InChIInChI=1S/C34H38N4O7.ClH/c1-5-45-33(40)25-17-21(42-2)10-13-27(25)36-38-29-14-11-22(43-3)18-26(29)32(39)37(34(38)41)16-15-28-31-20(19-35-28)9-12-23-24(31)7-6-8-30(23)44-4;/h6-8,10-11,13-14,17-18,20,28,31,35-36H,5,9,12,15-16,19H2,1-4H3;1H
InChIKeyHVQKACJNNCESGH-UHFFFAOYSA-N
XLogP4.37
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride (CID 67730246) is ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride is CCOC(=O)c1cc(OC)ccc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2cc(OC)ccc21.Cl.
What is the InChIKey of ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
The InChIKey is HVQKACJNNCESGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O7.ClH/c1-5-45-33(40)25-17-21(42-2)10-13-27(25)36-38-29-14-11-22(43-3)18-26(29)32(39)37(34(38)41)16-15-28-31-20(19-35-28)9-12-23-24(31)7-6-8-30(23)44-4;/h6-8,10-11,13-14,17-18,20,28,31,35-36H,5,9,12,15-16,19H2,1-4H3;1H.
What are the key properties of ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride has a molecular weight of 651.16 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride is sourced from PubChem (CID 67730246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).