8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C36H40N6O5 — CID 46945182

About 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 46945182) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

• Compound Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
• PubChem CID: 46945182
• Molecular Formula: C36H40N6O5
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.31
• IUPAC Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
• SMILES: Cn1cc(-c2cccc(N3CCNc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C36H40N6O5/c1-36(2,3)25-9-10-27-29(19-25)37-12-13-42(34(27)45)31-7-5-6-26(28(31)22-43)24-18-30(35(46)40(4)21-24)39-32-11-8-23(20-38-32)33(44)41-14-16-47-17-15-41/h5-11,18-21,37,43H,12-17,22H2,1-4H3,(H,38,39)
• InChIKey: LXEZVCMLLUINDH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

The IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 46945182) is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

What is the SMILES notation for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

The canonical SMILES for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one is Cn1cc(-c2cccc(N3CCNc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

The InChIKey is LXEZVCMLLUINDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-36(2,3)25-9-10-27-29(19-25)37-12-13-42(34(27)45)31-7-5-6-26(28(31)22-43)24-18-30(35(46)40(4)21-24)39-32-11-8-23(20-38-32)33(44)41-14-16-47-17-15-41/h5-11,18-21,37,43H,12-17,22H2,1-4H3,(H,38,39).

What are the key properties of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 636.75 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 46945182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).