N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C27H31N7O3 — CID 174182679

About N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 174182679) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 174182679
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(-c2nc3cc(N4CCN(C)CC(OC)C4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C27H31N7O3/c1-28-25-20-12-29-24(32-26(35)16-4-5-16)11-19(20)21(13-30-25)27-31-22-10-17(6-7-23(22)37-27)34-9-8-33(2)14-18(15-34)36-3/h6-7,10-13,16,18H,4-5,8-9,14-15H2,1-3H3,(H,28,30)(H,29,32,35)
• InChIKey: MTJOUXNPHBDSCR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 174182679) is N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(-c2nc3cc(N4CCN(C)CC(OC)C4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is MTJOUXNPHBDSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-28-25-20-12-29-24(32-26(35)16-4-5-16)11-19(20)21(13-30-25)27-31-22-10-17(6-7-23(22)37-27)34-9-8-33(2)14-18(15-34)36-3/h6-7,10-13,16,18H,4-5,8-9,14-15H2,1-3H3,(H,28,30)(H,29,32,35).

What are the key properties of N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174182679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).