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

C25H28N6O3 — CID 46843463

IUPAC2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C25H28N6O3/c1-29-20-7-5-4-6-18(20)24(33)30(2)21-15-26-25(28-23(21)29)27-19-9-8-16(14-22(19)34-3)31-12-10-17(32)11-13-31/h4-9,14-15,17,32H,10-13H2,1-3H3,(H,26,27,28)
InChIKeyYSFFGUHMDPYPAW-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.55
Rot. Bonds4

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

2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843463) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843463
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C25H28N6O3/c1-29-20-7-5-4-6-18(20)24(33)30(2)21-15-26-25(28-23(21)29)27-19-9-8-16(14-22(19)34-3)31-12-10-17(32)11-13-31/h4-9,14-15,17,32H,10-13H2,1-3H3,(H,26,27,28)
InChIKeyYSFFGUHMDPYPAW-UHFFFAOYSA-N
XLogP3.55
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.55
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)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843463) is 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is YSFFGUHMDPYPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-29-20-7-5-4-6-18(20)24(33)30(2)21-15-26-25(28-23(21)29)27-19-9-8-16(14-22(19)34-3)31-12-10-17(32)11-13-31/h4-9,14-15,17,32H,10-13H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 460.54 g/mol, XLogP of 3.55, 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)-2-methoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).