1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea

C30H36N6O3 — CID 20837622

About 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea

1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea (PubChem CID 20837622) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea
• PubChem CID: 20837622
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea
• SMILES: CCC1(NC)C=CC=C(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)C1
• InChI: InChI=1S/C30H36N6O3/c1-6-30(31-5)16-11-12-20(18-30)33-28(39)35-26-27(38)36(19-24(37)29(2,3)4)23-15-8-7-13-21(23)25(34-26)22-14-9-10-17-32-22/h7-17,26,31H,6,18-19H2,1-5H3,(H2,33,35,39)
• InChIKey: ANKUTXVFXQICHS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 115.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea?

The IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea (CID 20837622) is 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea.

What is the SMILES notation for 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea?

The canonical SMILES for 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea is CCC1(NC)C=CC=C(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)C1.

What is the InChIKey of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea?

The InChIKey is ANKUTXVFXQICHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-6-30(31-5)16-11-12-20(18-30)33-28(39)35-26-27(38)36(19-24(37)29(2,3)4)23-15-8-7-13-21(23)25(34-26)22-14-9-10-17-32-22/h7-17,26,31H,6,18-19H2,1-5H3,(H2,33,35,39).

What are the key properties of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea?

1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea has a molecular weight of 528.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[5-ethyl-5-(methylamino)cyclohexa-1,3-dien-1-yl]urea is sourced from PubChem (CID 20837622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).