(1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H19BrN2O2 — CID 121273097

IUPAC(1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(Br)c1NC(=O)N1CCc2ccccc2[C@@H]1C
InChIInChI=1S/C18H19BrN2O2/c1-12-14-7-4-3-6-13(14)10-11-21(12)18(22)20-17-15(19)8-5-9-16(17)23-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyQOAUXJGHYDWTRN-LBPRGKRZSA-N
MW375.27 g/mol
LogP4.61
Rot. Bonds2

About (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 121273097) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID121273097
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name(1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(Br)c1NC(=O)N1CCc2ccccc2[C@@H]1C
InChIInChI=1S/C18H19BrN2O2/c1-12-14-7-4-3-6-13(14)10-11-21(12)18(22)20-17-15(19)8-5-9-16(17)23-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyQOAUXJGHYDWTRN-LBPRGKRZSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 121273097) is (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(Br)c1NC(=O)N1CCc2ccccc2[C@@H]1C.
What is the InChIKey of (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QOAUXJGHYDWTRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-12-14-7-4-3-6-13(14)10-11-21(12)18(22)20-17-15(19)8-5-9-16(17)23-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 375.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-bromo-6-methoxyphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 121273097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).