2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide

C17H17N3O4 — CID 97066159

IUPAC2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
SMILESCc1nc(NC(=O)C[C@H]2OCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-11-14(20(22)23)6-7-16(18-11)19-17(21)10-15-13-5-3-2-4-12(13)8-9-24-15/h2-7,15H,8-10H2,1H3,(H,18,19,21)/t15-/m1/s1
InChIKeyGQDLWNIBSZBYJZ-OAHLLOKOSA-N
MW327.34 g/mol
LogP2.94
Rot. Bonds4

About 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide

2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide (PubChem CID 97066159) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
PubChem CID97066159
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
SMILESCc1nc(NC(=O)C[C@H]2OCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-11-14(20(22)23)6-7-16(18-11)19-17(21)10-15-13-5-3-2-4-12(13)8-9-24-15/h2-7,15H,8-10H2,1H3,(H,18,19,21)/t15-/m1/s1
InChIKeyGQDLWNIBSZBYJZ-OAHLLOKOSA-N
XLogP2.94
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 119255126
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 75394584
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199061
N-(4,5-dicyano-1H-imidazol-2-yl)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 99204892
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
N-(2-benzylphenyl)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 97082587
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
CID 2196990
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-6-methyl-5-nitropyridin-2-amine
CID 133375673
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 124563133

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide?
The IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide (CID 97066159) is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide is Cc1nc(NC(=O)C[C@H]2OCCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide?
The InChIKey is GQDLWNIBSZBYJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-14(20(22)23)6-7-16(18-11)19-17(21)10-15-13-5-3-2-4-12(13)8-9-24-15/h2-7,15H,8-10H2,1H3,(H,18,19,21)/t15-/m1/s1.
What are the key properties of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide?
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide has a molecular weight of 327.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide is sourced from PubChem (CID 97066159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).