5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione

C24H23N3O3S — CID 172970732

IUPAC5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione
SMILESCc1ccc2c(n1)CSc1ccccc1C2N1CC(C)(C)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C24H23N3O3S/c1-14-8-9-15-17(25-14)12-31-19-7-5-4-6-16(19)20(15)27-13-24(2,3)23(30)21-22(29)18(28)10-11-26(21)27/h4-11,20,29H,12-13H2,1-3H3
InChIKeyYCPALNNPVYGRHI-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.81
Rot. Bonds1

About 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione

5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione (PubChem CID 172970732) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione
PubChem CID172970732
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione
SMILESCc1ccc2c(n1)CSc1ccccc1C2N1CC(C)(C)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C24H23N3O3S/c1-14-8-9-15-17(25-14)12-31-19-7-5-4-6-16(19)20(15)27-13-24(2,3)23(30)21-22(29)18(28)10-11-26(21)27/h4-11,20,29H,12-13H2,1-3H3
InChIKeyYCPALNNPVYGRHI-UHFFFAOYSA-N
XLogP3.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione?
The IUPAC name of 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione (CID 172970732) is 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione.
What is the SMILES notation for 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione?
The canonical SMILES for 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione is Cc1ccc2c(n1)CSc1ccccc1C2N1CC(C)(C)C(=O)c2c(O)c(=O)ccn21.
What is the InChIKey of 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione?
The InChIKey is YCPALNNPVYGRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-14-8-9-15-17(25-14)12-31-19-7-5-4-6-16(19)20(15)27-13-24(2,3)23(30)21-22(29)18(28)10-11-26(21)27/h4-11,20,29H,12-13H2,1-3H3.
What are the key properties of 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione?
5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione has a molecular weight of 433.53 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,3-dimethyl-1-(3-methyl-5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-2H-pyrido[1,2-b]pyridazine-4,6-dione is sourced from PubChem (CID 172970732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).