(3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H23N3O4S — CID 10717277

IUPAC(3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cccc12
InChIInChI=1S/C22H23N3O4S/c1-24(2)19-11-5-10-18-17(19)9-6-12-21(18)30(28,29)25-14-16-8-4-3-7-15(16)13-20(25)22(26)23-27/h3-12,20,27H,13-14H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyRNMKXQYTQJNJRJ-HXUWFJFHSA-N
MW425.51 g/mol
LogP2.53
Rot. Bonds4

About (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10717277) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10717277
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cccc12
InChIInChI=1S/C22H23N3O4S/c1-24(2)19-11-5-10-18-17(19)9-6-12-21(18)30(28,29)25-14-16-8-4-3-7-15(16)13-20(25)22(26)23-27/h3-12,20,27H,13-14H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyRNMKXQYTQJNJRJ-HXUWFJFHSA-N
XLogP2.53
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10717277) is (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cccc12.
What is the InChIKey of (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RNMKXQYTQJNJRJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-24(2)19-11-5-10-18-17(19)9-6-12-21(18)30(28,29)25-14-16-8-4-3-7-15(16)13-20(25)22(26)23-27/h3-12,20,27H,13-14H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10717277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).