1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide

C23H30N6O — CID 138588754

About 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide

1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide (PubChem CID 138588754) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide
• PubChem CID: 138588754
• Molecular Formula: C23H30N6O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide
• SMILES: CC(C)CN1CCCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ncc3cn2)CC1
• InChI: InChI=1S/C23H30N6O/c1-16(2)14-29-7-4-5-17(6-8-29)23(30)27-22-10-18-9-21(20-13-26-28(3)15-20)24-11-19(18)12-25-22/h9-13,15-17H,4-8,14H2,1-3H3,(H,25,27,30)
• InChIKey: PELKEKBHSPYMKU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide?

The IUPAC name of 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide (CID 138588754) is 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide.

What is the SMILES notation for 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide?

The canonical SMILES for 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide is CC(C)CN1CCCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ncc3cn2)CC1.

What is the InChIKey of 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide?

The InChIKey is PELKEKBHSPYMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-16(2)14-29-7-4-5-17(6-8-29)23(30)27-22-10-18-9-21(20-13-26-28(3)15-20)24-11-19(18)12-25-22/h9-13,15-17H,4-8,14H2,1-3H3,(H,25,27,30).

What are the key properties of 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide?

1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]azepane-4-carboxamide is sourced from PubChem (CID 138588754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).