N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide

C31H35N5O4 — CID 15955187

About N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide

N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide (PubChem CID 15955187) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide.

Molecular Properties

• Compound Name: N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide
• PubChem CID: 15955187
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide
• SMILES: CCCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1
• InChI: InChI=1S/C31H35N5O4/c1-6-9-21-11-13-22(14-12-21)27(37)33-24-15-16-25-26(20(24)2)28(38)40-30(34-25)35-31(3,4)29(39)36(5)19-17-23-10-7-8-18-32-23/h7-8,10-16,18H,6,9,17,19H2,1-5H3,(H,33,37)(H,34,35)
• InChIKey: SPIWYYLRUXKYTK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide?

The IUPAC name of N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide (CID 15955187) is N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide.

What is the SMILES notation for N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide?

The canonical SMILES for N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide is CCCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1.

What is the InChIKey of N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide?

The InChIKey is SPIWYYLRUXKYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-6-9-21-11-13-22(14-12-21)27(37)33-24-15-16-25-26(20(24)2)28(38)40-30(34-25)35-31(3,4)29(39)36(5)19-17-23-10-7-8-18-32-23/h7-8,10-16,18H,6,9,17,19H2,1-5H3,(H,33,37)(H,34,35).

What are the key properties of N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide?

N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide has a molecular weight of 541.65 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propylbenzamide is sourced from PubChem (CID 15955187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).