(3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide

C27H24N4O3 — CID 26816935

IUPAC(3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C27H24N4O3/c1-18(19-8-11-23(12-9-19)31-17-28-16-29-31)30(2)26(32)21-10-13-24-22(14-21)15-25(34-27(24)33)20-6-4-3-5-7-20/h3-14,16-18,25H,15H2,1-2H3/t18-,25-/m0/s1
InChIKeyLLFSCCGJVZWSAC-BVZFJXPGSA-N
MW452.51 g/mol
LogP4.55
Rot. Bonds5

About (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide

(3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide (PubChem CID 26816935) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
PubChem CID26816935
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C27H24N4O3/c1-18(19-8-11-23(12-9-19)31-17-28-16-29-31)30(2)26(32)21-10-13-24-22(14-21)15-25(34-27(24)33)20-6-4-3-5-7-20/h3-14,16-18,25H,15H2,1-2H3/t18-,25-/m0/s1
InChIKeyLLFSCCGJVZWSAC-BVZFJXPGSA-N
XLogP4.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 25382186
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 39965493
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471079
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 8820388

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide (CID 26816935) is (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is LLFSCCGJVZWSAC-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18(19-8-11-23(12-9-19)31-17-28-16-29-31)30(2)26(32)21-10-13-24-22(14-21)15-25(34-27(24)33)20-6-4-3-5-7-20/h3-14,16-18,25H,15H2,1-2H3/t18-,25-/m0/s1.
What are the key properties of (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 26816935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).