(3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C34H33N3O7S2 — CID 57339771

IUPAC(3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)c3cccc5c(N(C)C)cccc35)[C@H](C(=O)O)C4)cccc12
InChIInChI=1S/C34H33N3O7S2/c1-35(2)29-13-5-11-27-25(29)9-7-15-32(27)45(40,41)37-21-23-19-24(18-17-22(23)20-31(37)34(38)39)44-46(42,43)33-16-8-10-26-28(33)12-6-14-30(26)36(3)4/h5-19,31H,20-21H2,1-4H3,(H,38,39)/t31-/m0/s1
InChIKeyFHHFSWNNDGVUMS-HKBQPEDESA-N
MW659.79 g/mol
LogP5.09
Rot. Bonds8

About (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 57339771) has the molecular formula C34H33N3O7S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID57339771
Molecular FormulaC34H33N3O7S2
Molecular Weight659.79 g/mol
Exact Mass659.18
IUPAC Name(3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)c3cccc5c(N(C)C)cccc35)[C@H](C(=O)O)C4)cccc12
InChIInChI=1S/C34H33N3O7S2/c1-35(2)29-13-5-11-27-25(29)9-7-15-32(27)45(40,41)37-21-23-19-24(18-17-22(23)20-31(37)34(38)39)44-46(42,43)33-16-8-10-26-28(33)12-6-14-30(26)36(3)4/h5-19,31H,20-21H2,1-4H3,(H,38,39)/t31-/m0/s1
InChIKeyFHHFSWNNDGVUMS-HKBQPEDESA-N
XLogP5.09
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 57339771) is (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4c(c3)CN(S(=O)(=O)c3cccc5c(N(C)C)cccc35)[C@H](C(=O)O)C4)cccc12.
What is the InChIKey of (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FHHFSWNNDGVUMS-HKBQPEDESA-N. The full InChI is InChI=1S/C34H33N3O7S2/c1-35(2)29-13-5-11-27-25(29)9-7-15-32(27)45(40,41)37-21-23-19-24(18-17-22(23)20-31(37)34(38)39)44-46(42,43)33-16-8-10-26-28(33)12-6-14-30(26)36(3)4/h5-19,31H,20-21H2,1-4H3,(H,38,39)/t31-/m0/s1.
What are the key properties of (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 659.79 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 57339771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).