(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C26H23N5O2 — CID 51719048

IUPAC(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23N5O2/c1-30-24(19-7-3-2-4-8-19)23(21-9-5-6-10-22(21)26(30)33)25(32)29-20-13-11-18(12-14-20)15-31-17-27-16-28-31/h2-14,16-17,23-24H,15H2,1H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyZBOFSXWQFDNKRP-ZEQRLZLVSA-N
MW437.50 g/mol
LogP3.88
Rot. Bonds5

About (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51719048) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51719048
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23N5O2/c1-30-24(19-7-3-2-4-8-19)23(21-9-5-6-10-22(21)26(30)33)25(32)29-20-13-11-18(12-14-20)15-31-17-27-16-28-31/h2-14,16-17,23-24H,15H2,1H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyZBOFSXWQFDNKRP-ZEQRLZLVSA-N
XLogP3.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 51971247
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51720497
(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886664
(3R)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886665
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128951
2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46207924
(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92654517
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 51719048) is (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZBOFSXWQFDNKRP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-30-24(19-7-3-2-4-8-19)23(21-9-5-6-10-22(21)26(30)33)25(32)29-20-13-11-18(12-14-20)15-31-17-27-16-28-31/h2-14,16-17,23-24H,15H2,1H3,(H,29,32)/t23-,24-/m0/s1.
What are the key properties of (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51719048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).