[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium

C40H42FN6O4S+ — CID 145415769

IUPAC[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium
SMILESCc1c(-c2ccc(N3CCc4c(F)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(CC([OH2+])(C3)C1)C2
InChIInChI=1S/C40H41FN6O4S/c1-23-27(14-42-47(23)22-39-17-37(2)16-38(3,18-39)20-40(51,19-37)21-39)25-9-11-32(44-33(25)35(49)50)46-13-12-24-28(15-46)26(8-10-29(24)41)34(48)45-36-43-30-6-4-5-7-31(30)52-36/h4-11,14,51H,12-13,15-22H2,1-3H3,(H,49,50)(H,43,45,48)/p+1
InChIKeyLLHRDGKAJSNUHN-UHFFFAOYSA-O
MW721.88 g/mol
LogP7.36
Rot. Bonds7

About [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium

[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium (PubChem CID 145415769) has the molecular formula C40H42FN6O4S+ and a molecular weight of 721.88 g/mol. Its IUPAC name is [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium.

Molecular Properties

Compound Name[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium
PubChem CID145415769
Molecular FormulaC40H42FN6O4S+
Molecular Weight721.88 g/mol
Exact Mass721.30
IUPAC Name[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium
SMILESCc1c(-c2ccc(N3CCc4c(F)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(CC([OH2+])(C3)C1)C2
InChIInChI=1S/C40H41FN6O4S/c1-23-27(14-42-47(23)22-39-17-37(2)16-38(3,18-39)20-40(51,19-37)21-39)25-9-11-32(44-33(25)35(49)50)46-13-12-24-28(15-46)26(8-10-29(24)41)34(48)45-36-43-30-6-4-5-7-31(30)52-36/h4-11,14,51H,12-13,15-22H2,1-3H3,(H,49,50)(H,43,45,48)/p+1
InChIKeyLLHRDGKAJSNUHN-UHFFFAOYSA-O
XLogP7.36
TPSA136.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.88
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium?
The IUPAC name of [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium (CID 145415769) is [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium.
What is the SMILES notation for [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium?
The canonical SMILES for [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium is Cc1c(-c2ccc(N3CCc4c(F)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(CC([OH2+])(C3)C1)C2.
What is the InChIKey of [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium?
The InChIKey is LLHRDGKAJSNUHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H41FN6O4S/c1-23-27(14-42-47(23)22-39-17-37(2)16-38(3,18-39)20-40(51,19-37)21-39)25-9-11-32(44-33(25)35(49)50)46-13-12-24-28(15-46)26(8-10-29(24)41)34(48)45-36-43-30-6-4-5-7-31(30)52-36/h4-11,14,51H,12-13,15-22H2,1-3H3,(H,49,50)(H,43,45,48)/p+1.
What are the key properties of [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium?
[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium has a molecular weight of 721.88 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxidanium is sourced from PubChem (CID 145415769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).