2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C24H26N6O4S — CID 57340653

IUPAC2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
InChIInChI=1S/C24H26N6O4S/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-18(10-8-16)35(33,34)30-13-11-17(31)12-14-30/h3-10,15,17,31H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyAOTUWXLVFBXKRO-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340653) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340653
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
InChIInChI=1S/C24H26N6O4S/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-18(10-8-16)35(33,34)30-13-11-17(31)12-14-30/h3-10,15,17,31H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyAOTUWXLVFBXKRO-UHFFFAOYSA-N
XLogP2.72
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340653) is 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.
What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is AOTUWXLVFBXKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-18(10-8-16)35(33,34)30-13-11-17(31)12-14-30/h3-10,15,17,31H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 494.58 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).