3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C39H37N5O5S2 — CID 71565908

IUPAC3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)ccnc1S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H37N5O5S2/c1-22-27(11-13-40-36(22)51(48,49)39-18-23-15-24(19-39)17-25(16-23)20-39)28-9-10-33(42-34(28)37(46)47)44-14-12-26-5-4-6-29(30(26)21-44)35(45)43-38-41-31-7-2-3-8-32(31)50-38/h2-11,13,23-25H,12,14-21H2,1H3,(H,46,47)(H,41,43,45)
InChIKeyMHQLCTNXPVXQFE-UHFFFAOYSA-N
MW719.89 g/mol
LogP7.32
Rot. Bonds7

About 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 71565908) has the molecular formula C39H37N5O5S2 and a molecular weight of 719.89 g/mol. Its IUPAC name is 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
PubChem CID71565908
Molecular FormulaC39H37N5O5S2
Molecular Weight719.89 g/mol
Exact Mass719.22
IUPAC Name3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)ccnc1S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H37N5O5S2/c1-22-27(11-13-40-36(22)51(48,49)39-18-23-15-24(19-39)17-25(16-23)20-39)28-9-10-33(42-34(28)37(46)47)44-14-12-26-5-4-6-29(30(26)21-44)35(45)43-38-41-31-7-2-3-8-32(31)50-38/h2-11,13,23-25H,12,14-21H2,1H3,(H,46,47)(H,41,43,45)
InChIKeyMHQLCTNXPVXQFE-UHFFFAOYSA-N
XLogP7.32
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 71565908) is 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)ccnc1S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is MHQLCTNXPVXQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O5S2/c1-22-27(11-13-40-36(22)51(48,49)39-18-23-15-24(19-39)17-25(16-23)20-39)28-9-10-33(42-34(28)37(46)47)44-14-12-26-5-4-6-29(30(26)21-44)35(45)43-38-41-31-7-2-3-8-32(31)50-38/h2-11,13,23-25H,12,14-21H2,1H3,(H,46,47)(H,41,43,45).
What are the key properties of 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 719.89 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantylsulfonyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71565908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).