2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C28H31N3O2 — CID 91282804

IUPAC2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCCN(C(=O)c1ccccc1CN1CCc2ccc(C(N)=O)cc2C1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-2-3-16-31(25-10-5-4-6-11-25)28(33)26-12-8-7-9-23(26)19-30-17-15-21-13-14-22(27(29)32)18-24(21)20-30/h4-14,18H,2-3,15-17,19-20H2,1H3,(H2,29,32)
InChIKeyGKBQLQLTKNZHRG-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.79
Rot. Bonds8

About 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 91282804) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID91282804
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCCN(C(=O)c1ccccc1CN1CCc2ccc(C(N)=O)cc2C1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-2-3-16-31(25-10-5-4-6-11-25)28(33)26-12-8-7-9-23(26)19-30-17-15-21-13-14-22(27(29)32)18-24(21)20-30/h4-14,18H,2-3,15-17,19-20H2,1H3,(H2,29,32)
InChIKeyGKBQLQLTKNZHRG-UHFFFAOYSA-N
XLogP4.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 91282804) is 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCCCN(C(=O)c1ccccc1CN1CCc2ccc(C(N)=O)cc2C1)c1ccccc1.
What is the InChIKey of 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is GKBQLQLTKNZHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-2-3-16-31(25-10-5-4-6-11-25)28(33)26-12-8-7-9-23(26)19-30-17-15-21-13-14-22(27(29)32)18-24(21)20-30/h4-14,18H,2-3,15-17,19-20H2,1H3,(H2,29,32).
What are the key properties of 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[butyl(phenyl)carbamoyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 91282804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).