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

C72H78N12O10 — CID 158924468

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

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (PubChem CID 158924468) has the molecular formula C72H78N12O10 and a molecular weight of 1271.49 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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
• PubChem CID: 158924468
• Molecular Formula: C72H78N12O10
• Molecular Weight: 1271.49 g/mol
• Exact Mass: 1270.60
• 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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde
• SMILES: Cn1cc(-c2cccc(N3CCNc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(-c2cccc(N3CCNc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C36H40N6O5.C36H38N6O5/c2*1-36(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);5-11,18-22,37H,12-17H2,1-4H3,(H,38,39)
• InChIKey: JIGHBWQKGNRBHR-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 254.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.49
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde (CID 158924468) 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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde.

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is Cn1cc(-c2cccc(N3CCNc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?

The InChIKey is JIGHBWQKGNRBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5.C36H38N6O5/c2*1-36(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);5-11,18-22,37H,12-17H2,1-4H3,(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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde?

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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde has a molecular weight of 1271.49 g/mol, XLogP of 9.37, 12 rotatable bonds, 5 hydrogen bond donors, and 18 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;2-(8-tert-butyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 158924468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).