N-[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]-2-(pyridin-3-ylamino)acetamide

C30H38N6O4 — CID 123782081

About N-[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]-2-(pyridin-3-ylamino)acetamide

N-[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]-2-(pyridin-3-ylamino)acetamide (PubChem CID 123782081) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[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]-2-(pyridin-3-ylamino)acetamide.

Molecular Properties

• Compound Name: N-[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]-2-(pyridin-3-ylamino)acetamide
• PubChem CID: 123782081
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[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]-2-(pyridin-3-ylamino)acetamide
• SMILES: CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)CNc3cccnc3)ccc2OC1CN(C)Cc1ccncc1
• InChI: InChI=1S/C30H38N6O4/c1-21-17-36(22(2)20-37)30(39)14-24-13-25(34-29(38)16-33-26-5-4-10-32-15-26)6-7-27(24)40-28(21)19-35(3)18-23-8-11-31-12-9-23/h4-13,15,21-22,28,33,37H,14,16-20H2,1-3H3,(H,34,38)
• InChIKey: UXNTTXOPIAZAAN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[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]-2-(pyridin-3-ylamino)acetamide?

The IUPAC name of N-[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]-2-(pyridin-3-ylamino)acetamide (CID 123782081) is N-[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]-2-(pyridin-3-ylamino)acetamide.

What is the SMILES notation for N-[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]-2-(pyridin-3-ylamino)acetamide?

The canonical SMILES for N-[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]-2-(pyridin-3-ylamino)acetamide is CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)CNc3cccnc3)ccc2OC1CN(C)Cc1ccncc1.

What is the InChIKey of N-[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]-2-(pyridin-3-ylamino)acetamide?

The InChIKey is UXNTTXOPIAZAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-21-17-36(22(2)20-37)30(39)14-24-13-25(34-29(38)16-33-26-5-4-10-32-15-26)6-7-27(24)40-28(21)19-35(3)18-23-8-11-31-12-9-23/h4-13,15,21-22,28,33,37H,14,16-20H2,1-3H3,(H,34,38).

What are the key properties of N-[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]-2-(pyridin-3-ylamino)acetamide?

N-[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]-2-(pyridin-3-ylamino)acetamide has a molecular weight of 546.67 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-2-(pyridin-3-ylamino)acetamide is sourced from PubChem (CID 123782081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).