1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

C25H30N4O2 — CID 45163509

About 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45163509) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• PubChem CID: 45163509
• Molecular Formula: C25H30N4O2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.24
• IUPAC Name: 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• SMILES: CC(C)CN1CC(OCc2ccncc2)CN(Cc2ccnc3ccccc23)CC1=O
• InChI: InChI=1S/C25H30N4O2/c1-19(2)13-29-16-22(31-18-20-7-10-26-11-8-20)15-28(17-25(29)30)14-21-9-12-27-24-6-4-3-5-23(21)24/h3-12,19,22H,13-18H2,1-2H3
• InChIKey: ZJQYEMKEYAXGOB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?

The IUPAC name of 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one (CID 45163509) is 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one.

What is the SMILES notation for 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?

The canonical SMILES for 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one is CC(C)CN1CC(OCc2ccncc2)CN(Cc2ccnc3ccccc23)CC1=O.

What is the InChIKey of 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?

The InChIKey is ZJQYEMKEYAXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-19(2)13-29-16-22(31-18-20-7-10-26-11-8-20)15-28(17-25(29)30)14-21-9-12-27-24-6-4-3-5-23(21)24/h3-12,19,22H,13-18H2,1-2H3.

What are the key properties of 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?

1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 418.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45163509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).