methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride

C25H28ClN3O5 — CID 19064893

IUPACmethyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(=O)n(CCC3NCC4CCc5c(OC)cccc5C43)c(=O)[nH]c2c1.Cl
InChIInChI=1S/C25H27N3O5.ClH/c1-32-21-5-3-4-17-16(21)8-7-15-13-26-19(22(15)17)10-11-28-23(29)18-9-6-14(24(30)33-2)12-20(18)27-25(28)31;/h3-6,9,12,15,19,22,26H,7-8,10-11,13H2,1-2H3,(H,27,31);1H
InChIKeyBDPQDLHDIOCROH-UHFFFAOYSA-N
MW485.97 g/mol
LogP2.61
Rot. Bonds5

About methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride

methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride (PubChem CID 19064893) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
PubChem CID19064893
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Namemethyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(=O)n(CCC3NCC4CCc5c(OC)cccc5C43)c(=O)[nH]c2c1.Cl
InChIInChI=1S/C25H27N3O5.ClH/c1-32-21-5-3-4-17-16(21)8-7-15-13-26-19(22(15)17)10-11-28-23(29)18-9-6-14(24(30)33-2)12-20(18)27-25(28)31;/h3-6,9,12,15,19,22,26H,7-8,10-11,13H2,1-2H3,(H,27,31);1H
InChIKeyBDPQDLHDIOCROH-UHFFFAOYSA-N
XLogP2.61
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3238409
6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10456471
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7-nitro-1H-quinazoline-2,4-dione
CID 10503057
N-{3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-quinazolin-7-yl}-acetamide
CID 10527466
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid methyl ester
CID 10647175
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carbonitrile
CID 10693231
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7,8-dimethyl-1H-quinazoline-2,4-dione
CID 10716965
8-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10740866
5-Chloro-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10741071
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10763038
7-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10812130

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride (CID 19064893) is methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride is COC(=O)c1ccc2c(=O)n(CCC3NCC4CCc5c(OC)cccc5C43)c(=O)[nH]c2c1.Cl.
What is the InChIKey of methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride?
The InChIKey is BDPQDLHDIOCROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5.ClH/c1-32-21-5-3-4-17-16(21)8-7-15-13-26-19(22(15)17)10-11-28-23(29)18-9-6-14(24(30)33-2)12-20(18)27-25(28)31;/h3-6,9,12,15,19,22,26H,7-8,10-11,13H2,1-2H3,(H,27,31);1H.
What are the key properties of methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride?
methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride has a molecular weight of 485.97 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride is sourced from PubChem (CID 19064893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).