N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C21H27N3O2 — CID 155567067

IUPACN-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCNCC(O)CN1CCc2c(cccc2C(=O)NCc2ccccc2)C1
InChIInChI=1S/C21H27N3O2/c1-22-13-18(25)15-24-11-10-19-17(14-24)8-5-9-20(19)21(26)23-12-16-6-3-2-4-7-16/h2-9,18,22,25H,10-15H2,1H3,(H,23,26)
InChIKeyOQLWCCXGXBINAG-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.55
Rot. Bonds7

About N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 155567067) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID155567067
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCNCC(O)CN1CCc2c(cccc2C(=O)NCc2ccccc2)C1
InChIInChI=1S/C21H27N3O2/c1-22-13-18(25)15-24-11-10-19-17(14-24)8-5-9-20(19)21(26)23-12-16-6-3-2-4-7-16/h2-9,18,22,25H,10-15H2,1H3,(H,23,26)
InChIKeyOQLWCCXGXBINAG-UHFFFAOYSA-N
XLogP1.55
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 155567067) is N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is CNCC(O)CN1CCc2c(cccc2C(=O)NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is OQLWCCXGXBINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-22-13-18(25)15-24-11-10-19-17(14-24)8-5-9-20(19)21(26)23-12-16-6-3-2-4-7-16/h2-9,18,22,25H,10-15H2,1H3,(H,23,26).
What are the key properties of N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 155567067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).