(3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H19N3O4S — CID 10570582

IUPAC(3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C17H19N3O4S/c21-17(19-22)16-11-14-3-1-2-4-15(14)12-20(16)25(23,24)10-7-13-5-8-18-9-6-13/h1-6,8-9,16,22H,7,10-12H2,(H,19,21)/t16-/m1/s1
InChIKeyFJVADCMHIAHBER-MRXNPFEDSA-N
MW361.42 g/mol
LogP0.89
Rot. Bonds5

About (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10570582) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10570582
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C17H19N3O4S/c21-17(19-22)16-11-14-3-1-2-4-15(14)12-20(16)25(23,24)10-7-13-5-8-18-9-6-13/h1-6,8-9,16,22H,7,10-12H2,(H,19,21)/t16-/m1/s1
InChIKeyFJVADCMHIAHBER-MRXNPFEDSA-N
XLogP0.89
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 9998685
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CID 57391224
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CID 57394729
CID 57394729
CID 169192343
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CID 169192439
CID 169192439
CID 44299988
CID 44299988
CID 44359701
CID 44359701
CID 44359813
CID 44359813
CID 44384005
CID 44384005
CID 44399060
CID 44399060
CID 44426216
CID 44426216
CID 44426220
CID 44426220

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10570582) is (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccncc1.
What is the InChIKey of (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FJVADCMHIAHBER-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-17(19-22)16-11-14-3-1-2-4-15(14)12-20(16)25(23,24)10-7-13-5-8-18-9-6-13/h1-6,8-9,16,22H,7,10-12H2,(H,19,21)/t16-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-(2-pyridin-4-ylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10570582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).