1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane

C29H34N6O3 — CID 157434106

About 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane

1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane (PubChem CID 157434106) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane.

Molecular Properties

• Compound Name: 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane
• PubChem CID: 157434106
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane
• SMILES: C.CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
• InChI: InChI=1S/C28H30N6O3.CH4/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4;/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37);1H4/t25-;/m0./s1
• InChIKey: BQWRUOJWMYCQNL-UQIIZPHYSA-N
• XLogP: 4.71
• TPSA: 115.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane?

The IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane (CID 157434106) is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane.

What is the SMILES notation for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane?

The canonical SMILES for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane is C.CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.

What is the InChIKey of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane?

The InChIKey is BQWRUOJWMYCQNL-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H30N6O3.CH4/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4;/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37);1H4/t25-;/m0./s1.

What are the key properties of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane?

1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane has a molecular weight of 514.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;methane is sourced from PubChem (CID 157434106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).