11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C24H28N4O2S — CID 10048670

IUPAC11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CSCC2CCCN3CCCCC23)c2ccccc21
InChIInChI=1S/C24H28N4O2S/c29-22(16-31-15-17-7-6-14-27-13-4-3-10-20(17)27)28-21-11-2-1-8-18(21)24(30)26-19-9-5-12-25-23(19)28/h1-2,5,8-9,11-12,17,20H,3-4,6-7,10,13-16H2,(H,26,30)
InChIKeyRHVNICICUIGDJK-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.31
Rot. Bonds4

About 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 10048670) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID10048670
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CSCC2CCCN3CCCCC23)c2ccccc21
InChIInChI=1S/C24H28N4O2S/c29-22(16-31-15-17-7-6-14-27-13-4-3-10-20(17)27)28-21-11-2-1-8-18(21)24(30)26-19-9-5-12-25-23(19)28/h1-2,5,8-9,11-12,17,20H,3-4,6-7,10,13-16H2,(H,26,30)
InChIKeyRHVNICICUIGDJK-UHFFFAOYSA-N
XLogP4.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 10048670) is 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(C(=O)CSCC2CCCN3CCCCC23)c2ccccc21.
What is the InChIKey of 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is RHVNICICUIGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c29-22(16-31-15-17-7-6-14-27-13-4-3-10-20(17)27)28-21-11-2-1-8-18(21)24(30)26-19-9-5-12-25-23(19)28/h1-2,5,8-9,11-12,17,20H,3-4,6-7,10,13-16H2,(H,26,30).
What are the key properties of 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 436.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10048670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).