2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione

C32H32N6O3S — CID 138643241

IUPAC2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1Cc1cccc(OCCCN(C)C)n1
InChIInChI=1S/C32H32N6O3S/c1-22-30-26(19-29(39)36(22)21-24-13-9-16-28(33-24)41-18-10-17-35(2)3)37(20-23-11-5-4-6-12-23)38(31(30)40)32-34-25-14-7-8-15-27(25)42-32/h4-9,11-16,19H,10,17-18,20-21H2,1-3H3
InChIKeyXJNRLVZUMSOGQG-UHFFFAOYSA-N
MW580.71 g/mol
LogP4.69
Rot. Bonds10

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 138643241) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID138643241
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1Cc1cccc(OCCCN(C)C)n1
InChIInChI=1S/C32H32N6O3S/c1-22-30-26(19-29(39)36(22)21-24-13-9-16-28(33-24)41-18-10-17-35(2)3)37(20-23-11-5-4-6-12-23)38(31(30)40)32-34-25-14-7-8-15-27(25)42-32/h4-9,11-16,19H,10,17-18,20-21H2,1-3H3
InChIKeyXJNRLVZUMSOGQG-UHFFFAOYSA-N
XLogP4.69
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione (CID 138643241) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1Cc1cccc(OCCCN(C)C)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is XJNRLVZUMSOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-22-30-26(19-29(39)36(22)21-24-13-9-16-28(33-24)41-18-10-17-35(2)3)37(20-23-11-5-4-6-12-23)38(31(30)40)32-34-25-14-7-8-15-27(25)42-32/h4-9,11-16,19H,10,17-18,20-21H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?
2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 580.71 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[[6-[3-(dimethylamino)propoxy]-2-pyridinyl]methyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 138643241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).