benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H26N2O3 — CID 3113591

IUPACbenzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H26N2O3/c1-18-12-13-19(2)23(14-18)27-25(29)24-15-21-10-6-7-11-22(21)16-28(24)26(30)31-17-20-8-4-3-5-9-20/h3-14,24H,15-17H2,1-2H3,(H,27,29)
InChIKeyJAQGIRQFSWDQSO-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.01
Rot. Bonds4

About benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 3113591) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID3113591
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Namebenzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H26N2O3/c1-18-12-13-19(2)23(14-18)27-25(29)24-15-21-10-6-7-11-22(21)16-28(24)26(30)31-17-20-8-4-3-5-9-20/h3-14,24H,15-17H2,1-2H3,(H,27,29)
InChIKeyJAQGIRQFSWDQSO-UHFFFAOYSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 3113591) is benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(C)c(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JAQGIRQFSWDQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-12-13-19(2)23(14-18)27-25(29)24-15-21-10-6-7-11-22(21)16-28(24)26(30)31-17-20-8-4-3-5-9-20/h3-14,24H,15-17H2,1-2H3,(H,27,29).
What are the key properties of benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 3113591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).