methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate

C24H23N3O3 — CID 139817016

IUPACmethyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
SMILESC=CCOCc1c(-c2ccccc2C)nc2c3cc(NC(=O)OC)ccc3ccn12
InChIInChI=1S/C24H23N3O3/c1-4-13-30-15-21-22(19-8-6-5-7-16(19)2)26-23-20-14-18(25-24(28)29-3)10-9-17(20)11-12-27(21)23/h4-12,14H,1,13,15H2,2-3H3,(H,25,28)
InChIKeyVITIZYODKKTBIM-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.34
Rot. Bonds6

About methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate

methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate (PubChem CID 139817016) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
PubChem CID139817016
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
SMILESC=CCOCc1c(-c2ccccc2C)nc2c3cc(NC(=O)OC)ccc3ccn12
InChIInChI=1S/C24H23N3O3/c1-4-13-30-15-21-22(19-8-6-5-7-16(19)2)26-23-20-14-18(25-24(28)29-3)10-9-17(20)11-12-27(21)23/h4-12,14H,1,13,15H2,2-3H3,(H,25,28)
InChIKeyVITIZYODKKTBIM-UHFFFAOYSA-N
XLogP5.34
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate with MolForge

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Related Compounds

methyl N-[3-[(2-methoxyethylamino)methyl]-2-(2-methylphenyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
CID 139817000
methyl N-[3-amino-2-[2-(methoxymethyl)phenyl]imidazo[2,1-a]isoquinolin-9-yl]carbamate
CID 139817142
methyl N-(3-acetyl-2-phenylimidazo[2,1-a]isoquinolin-9-yl)carbamate
CID 139817097
methyl N-[3-amino-8-methyl-2-(2-methylphenyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
CID 139817049
methyl N-[3-amino-2-(2,4-dichlorophenyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
CID 139817061
methyl N-[3-(ethylamino)-2-(3-methylthiophen-2-yl)imidazo[2,1-a]isoquinolin-9-yl]carbamate
CID 139817170
9-methoxy-2-(2-methylphenyl)imidazo[2,1-a]isoquinolin-3-amine
CID 18691101
2-(2-methylphenyl)-9-phenylimidazo[2,1-a]isoquinolin-3-amine
CID 18691274
methyl 3-amino-2-(2-methylphenyl)imidazo[2,1-a]isoquinoline-7-carboxylate
CID 18691240
methyl N-benzo[h]quinolin-9-ylcarbamate
CID 102128931
methyl 3-(dimethylamino)-2-(2-methylphenyl)imidazo[2,1-a]isoquinoline-7-carboxylate
CID 18691133
3-[2-(2-methoxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 39195746

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate?
The IUPAC name of methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate (CID 139817016) is methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate.
What is the SMILES notation for methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate?
The canonical SMILES for methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate is C=CCOCc1c(-c2ccccc2C)nc2c3cc(NC(=O)OC)ccc3ccn12.
What is the InChIKey of methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate?
The InChIKey is VITIZYODKKTBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-4-13-30-15-21-22(19-8-6-5-7-16(19)2)26-23-20-14-18(25-24(28)29-3)10-9-17(20)11-12-27(21)23/h4-12,14H,1,13,15H2,2-3H3,(H,25,28).
What are the key properties of methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate?
methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate has a molecular weight of 401.47 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-methylphenyl)-3-(prop-2-enoxymethyl)imidazo[2,1-a]isoquinolin-9-yl]carbamate is sourced from PubChem (CID 139817016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).