methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H30N2O3 — CID 112796343

IUPACmethyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1Cc2ccccc2CC1C(=O)OC
InChIInChI=1S/C24H30N2O3/c1-4-13-25(15-19-11-9-18(2)10-12-19)23(27)17-26-16-21-8-6-5-7-20(21)14-22(26)24(28)29-3/h5-12,22H,4,13-17H2,1-3H3
InChIKeyPAEMBLYZNOAWNM-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.33
Rot. Bonds7

About methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112796343) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112796343
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namemethyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1Cc2ccccc2CC1C(=O)OC
InChIInChI=1S/C24H30N2O3/c1-4-13-25(15-19-11-9-18(2)10-12-19)23(27)17-26-16-21-8-6-5-7-20(21)14-22(26)24(28)29-3/h5-12,22H,4,13-17H2,1-3H3
InChIKeyPAEMBLYZNOAWNM-UHFFFAOYSA-N
XLogP3.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112796343) is methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCCN(Cc1ccc(C)cc1)C(=O)CN1Cc2ccccc2CC1C(=O)OC.
What is the InChIKey of methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PAEMBLYZNOAWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-4-13-25(15-19-11-9-18(2)10-12-19)23(27)17-26-16-21-8-6-5-7-20(21)14-22(26)24(28)29-3/h5-12,22H,4,13-17H2,1-3H3.
What are the key properties of methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112796343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).