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

C28H32N6O4S — CID 137396943

IUPAC11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
InChIInChI=1S/C28H32N6O4S/c1-32-25-18-29-28(30-19-10-12-22(13-11-19)39(37,38)33-16-14-21(35)15-17-33)31-26(25)34(20-6-2-3-7-20)24-9-5-4-8-23(24)27(32)36/h4-5,8-13,18,20-21,35H,2-3,6-7,14-17H2,1H3,(H,29,30,31)
InChIKeyJWWQUNSAYHCUBI-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.04
Rot. Bonds5

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

11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 137396943) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID137396943
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
InChIInChI=1S/C28H32N6O4S/c1-32-25-18-29-28(30-19-10-12-22(13-11-19)39(37,38)33-16-14-21(35)15-17-33)31-26(25)34(20-6-2-3-7-20)24-9-5-4-8-23(24)27(32)36/h4-5,8-13,18,20-21,35H,2-3,6-7,14-17H2,1H3,(H,29,30,31)
InChIKeyJWWQUNSAYHCUBI-UHFFFAOYSA-N
XLogP4.04
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 137396943) is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.
What is the InChIKey of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is JWWQUNSAYHCUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-32-25-18-29-28(30-19-10-12-22(13-11-19)39(37,38)33-16-14-21(35)15-17-33)31-26(25)34(20-6-2-3-7-20)24-9-5-4-8-23(24)27(32)36/h4-5,8-13,18,20-21,35H,2-3,6-7,14-17H2,1H3,(H,29,30,31).
What are the key properties of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 548.67 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 137396943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).