N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride

C26H28ClN7O3 — CID 170626542

About N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride

N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride (PubChem CID 170626542) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride
• PubChem CID: 170626542
• Molecular Formula: C26H28ClN7O3
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride
• SMILES: CNc1ncc(-c2nc3cc(N4CC5CNCC(C4)O5)ccc3o2)c2cc(NC(=O)C3CC3)ncc12.Cl
• InChI: InChI=1S/C26H27N7O3.ClH/c1-27-24-19-10-29-23(32-25(34)14-2-3-14)7-18(19)20(11-30-24)26-31-21-6-15(4-5-22(21)36-26)33-12-16-8-28-9-17(13-33)35-16;/h4-7,10-11,14,16-17,28H,2-3,8-9,12-13H2,1H3,(H,27,30)(H,29,32,34);1H
• InChIKey: GAMCNPQVLUZMRO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 117.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride?

The IUPAC name of N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride (CID 170626542) is N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride.

What is the SMILES notation for N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride?

The canonical SMILES for N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride is CNc1ncc(-c2nc3cc(N4CC5CNCC(C4)O5)ccc3o2)c2cc(NC(=O)C3CC3)ncc12.Cl.

What is the InChIKey of N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride?

The InChIKey is GAMCNPQVLUZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3.ClH/c1-27-24-19-10-29-23(32-25(34)14-2-3-14)7-18(19)20(11-30-24)26-31-21-6-15(4-5-22(21)36-26)33-12-16-8-28-9-17(13-33)35-16;/h4-7,10-11,14,16-17,28H,2-3,8-9,12-13H2,1H3,(H,27,30)(H,29,32,34);1H.

What are the key properties of N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride?

N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 522.01 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(methylamino)-5-[5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazol-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 170626542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).