(1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H24N2O — CID 135391900

IUPAC(1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N(c1ccccc1)c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C28H24N2O/c31-28(30(24-15-6-2-7-16-24)25-17-8-3-9-18-25)29-21-20-22-12-10-11-19-26(22)27(29)23-13-4-1-5-14-23/h1-19,27H,20-21H2/t27-/m0/s1
InChIKeyCWCWPHODRGZFMY-MHZLTWQESA-N
MW404.51 g/mol
LogP6.59
Rot. Bonds3

About (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 135391900) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID135391900
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name(1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N(c1ccccc1)c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C28H24N2O/c31-28(30(24-15-6-2-7-16-24)25-17-8-3-9-18-25)29-21-20-22-12-10-11-19-26(22)27(29)23-13-4-1-5-14-23/h1-19,27H,20-21H2/t27-/m0/s1
InChIKeyCWCWPHODRGZFMY-MHZLTWQESA-N
XLogP6.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 135391900) is (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N(c1ccccc1)c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CWCWPHODRGZFMY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24N2O/c31-28(30(24-15-6-2-7-16-24)25-17-8-3-9-18-25)29-21-20-22-12-10-11-19-26(22)27(29)23-13-4-1-5-14-23/h1-19,27H,20-21H2/t27-/m0/s1.
What are the key properties of (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N,1-triphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 135391900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).