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

C27H25N5O3 — CID 51971247

IUPAC(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C27H25N5O3/c1-31-25(19-9-13-21(35-2)14-10-19)24(22-5-3-4-6-23(22)27(31)34)26(33)30-20-11-7-18(8-12-20)15-32-17-28-16-29-32/h3-14,16-17,24-25H,15H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyCREXYQHQGLNEEU-LOSJGSFVSA-N
MW467.53 g/mol
LogP3.88
Rot. Bonds6

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

(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51971247) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51971247
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C27H25N5O3/c1-31-25(19-9-13-21(35-2)14-10-19)24(22-5-3-4-6-23(22)27(31)34)26(33)30-20-11-7-18(8-12-20)15-32-17-28-16-29-32/h3-14,16-17,24-25H,15H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyCREXYQHQGLNEEU-LOSJGSFVSA-N
XLogP3.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (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) is (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CREXYQHQGLNEEU-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-31-25(19-9-13-21(35-2)14-10-19)24(22-5-3-4-6-23(22)27(31)34)26(33)30-20-11-7-18(8-12-20)15-32-17-28-16-29-32/h3-14,16-17,24-25H,15H2,1-2H3,(H,30,33)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51971247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).