6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid

C42H42N10O4S — CID 59447537

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid
SMILESCN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C42H42N10O4S/c1-50(2)21-7-20-43-38-32-24-46-52(39(32)45-26-44-38)29-14-16-30(17-15-29)56-23-6-9-28-13-18-36(48-37(28)41(54)55)51-22-19-27-8-5-10-31(33(27)25-51)40(53)49-42-47-34-11-3-4-12-35(34)57-42/h3-5,8,10-18,24,26H,6-7,9,19-23,25H2,1-2H3,(H,54,55)(H,43,44,45)(H,47,49,53)
InChIKeyGEKHKWSDZLNQNR-UHFFFAOYSA-N
MW782.93 g/mol
LogP6.71
Rot. Bonds15

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid (PubChem CID 59447537) has the molecular formula C42H42N10O4S and a molecular weight of 782.93 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid
PubChem CID59447537
Molecular FormulaC42H42N10O4S
Molecular Weight782.93 g/mol
Exact Mass782.31
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid
SMILESCN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C42H42N10O4S/c1-50(2)21-7-20-43-38-32-24-46-52(39(32)45-26-44-38)29-14-16-30(17-15-29)56-23-6-9-28-13-18-36(48-37(28)41(54)55)51-22-19-27-8-5-10-31(33(27)25-51)40(53)49-42-47-34-11-3-4-12-35(34)57-42/h3-5,8,10-18,24,26H,6-7,9,19-23,25H2,1-2H3,(H,54,55)(H,43,44,45)(H,47,49,53)
InChIKeyGEKHKWSDZLNQNR-UHFFFAOYSA-N
XLogP6.71
TPSA163.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid (CID 59447537) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid is CN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?
The InChIKey is GEKHKWSDZLNQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N10O4S/c1-50(2)21-7-20-43-38-32-24-46-52(39(32)45-26-44-38)29-14-16-30(17-15-29)56-23-6-9-28-13-18-36(48-37(28)41(54)55)51-22-19-27-8-5-10-31(33(27)25-51)40(53)49-42-47-34-11-3-4-12-35(34)57-42/h3-5,8,10-18,24,26H,6-7,9,19-23,25H2,1-2H3,(H,54,55)(H,43,44,45)(H,47,49,53).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid has a molecular weight of 782.93 g/mol, XLogP of 6.71, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59447537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).