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

C26H22N4O3 — CID 25382186

IUPAC(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C26H22N4O3/c1-17(18-7-10-22(11-8-18)30-16-27-15-28-30)29-25(31)20-9-12-23-21(13-20)14-24(33-26(23)32)19-5-3-2-4-6-19/h2-13,15-17,24H,14H2,1H3,(H,29,31)/t17-,24+/m0/s1
InChIKeyITASCGDFHDQKMQ-BXKMTCNYSA-N
MW438.49 g/mol
LogP4.21
Rot. Bonds5

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

(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide (PubChem CID 25382186) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (3R)-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(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
PubChem CID25382186
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C26H22N4O3/c1-17(18-7-10-22(11-8-18)30-16-27-15-28-30)29-25(31)20-9-12-23-21(13-20)14-24(33-26(23)32)19-5-3-2-4-6-19/h2-13,15-17,24H,14H2,1H3,(H,29,31)/t17-,24+/m0/s1
InChIKeyITASCGDFHDQKMQ-BXKMTCNYSA-N
XLogP4.21
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(3R)-N-[(1S)-1-(furan-2-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41259438
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
CID 39964916
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
3-phenoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582876
(2R)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37007761
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 60592964
1-ethyl-3-methyl-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxaline-6-carboxamide
CID 41013801
6-chloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 51197578

Frequently Asked Questions

What is the IUPAC name of (3R)-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 (3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide (CID 25382186) is (3R)-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 (3R)-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 (3R)-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](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is ITASCGDFHDQKMQ-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-17(18-7-10-22(11-8-18)30-16-27-15-28-30)29-25(31)20-9-12-23-21(13-20)14-24(33-26(23)32)19-5-3-2-4-6-19/h2-13,15-17,24H,14H2,1H3,(H,29,31)/t17-,24+/m0/s1.
What are the key properties of (3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide?
(3R)-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 438.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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 25382186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).