1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea

C31H39N5O4 — CID 123554420

About 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea

1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea (PubChem CID 123554420) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea
• PubChem CID: 123554420
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N(C(C)CO)CC(C)C(CN(C)Cc2ccncc2)O3)cc1
• InChI: InChI=1S/C31H39N5O4/c1-21-5-7-26(8-6-21)33-31(39)34-27-9-10-28-25(15-27)16-30(38)36(23(3)20-37)17-22(2)29(40-28)19-35(4)18-24-11-13-32-14-12-24/h5-15,22-23,29,37H,16-20H2,1-4H3,(H2,33,34,39)
• InChIKey: QIJGPIZTBMFHQU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea (CID 123554420) is 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N(C(C)CO)CC(C)C(CN(C)Cc2ccncc2)O3)cc1.

What is the InChIKey of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea?

The InChIKey is QIJGPIZTBMFHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-21-5-7-26(8-6-21)33-31(39)34-27-9-10-28-25(15-27)16-30(38)36(23(3)20-37)17-22(2)29(40-28)19-35(4)18-24-11-13-32-14-12-24/h5-15,22-23,29,37H,16-20H2,1-4H3,(H2,33,34,39).

What are the key properties of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea?

1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea has a molecular weight of 545.68 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 123554420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).