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

C28H25N3O3 — CID 41447586

IUPAC(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C28H25N3O3/c1-30(17-21-16-29-31(19-21)18-20-8-4-2-5-9-20)27(32)23-12-13-25-24(14-23)15-26(34-28(25)33)22-10-6-3-7-11-22/h2-14,16,19,26H,15,17-18H2,1H3/t26-/m0/s1
InChIKeyWHZQKOYRDBSWDS-SANMLTNESA-N
MW451.53 g/mol
LogP4.66
Rot. Bonds6

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

(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 41447586) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID41447586
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C28H25N3O3/c1-30(17-21-16-29-31(19-21)18-20-8-4-2-5-9-20)27(32)23-12-13-25-24(14-23)15-26(34-28(25)33)22-10-6-3-7-11-22/h2-14,16,19,26H,15,17-18H2,1H3/t26-/m0/s1
InChIKeyWHZQKOYRDBSWDS-SANMLTNESA-N
XLogP4.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 41447586) is (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is WHZQKOYRDBSWDS-SANMLTNESA-N. The full InChI is InChI=1S/C28H25N3O3/c1-30(17-21-16-29-31(19-21)18-20-8-4-2-5-9-20)27(32)23-12-13-25-24(14-23)15-26(34-28(25)33)22-10-6-3-7-11-22/h2-14,16,19,26H,15,17-18H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 41447586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).