N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide

C38H46N4O4 — CID 20622404

About N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide

N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 20622404) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

• Compound Name: N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide
• PubChem CID: 20622404
• Molecular Formula: C38H46N4O4
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.35
• IUPAC Name: N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide
• SMILES: O=C(CC(=O)N1CCN(CC(O)COc2cccc3ncccc23)CC1)NC(CCCc1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C38H46N4O4/c43-33(29-46-36-21-9-20-35-34(36)19-10-22-39-35)28-41-23-25-42(26-24-41)38(45)27-37(44)40-32(17-7-15-30-11-3-1-4-12-30)18-8-16-31-13-5-2-6-14-31/h1-6,9-14,19-22,32-33,43H,7-8,15-18,23-29H2,(H,40,44)
• InChIKey: LCPLGNLDEOTYOQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide?

The IUPAC name of N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide (CID 20622404) is N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide.

What is the SMILES notation for N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide?

The canonical SMILES for N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide is O=C(CC(=O)N1CCN(CC(O)COc2cccc3ncccc23)CC1)NC(CCCc1ccccc1)CCCc1ccccc1.

What is the InChIKey of N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide?

The InChIKey is LCPLGNLDEOTYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O4/c43-33(29-46-36-21-9-20-35-34(36)19-10-22-39-35)28-41-23-25-42(26-24-41)38(45)27-37(44)40-32(17-7-15-30-11-3-1-4-12-30)18-8-16-31-13-5-2-6-14-31/h1-6,9-14,19-22,32-33,43H,7-8,15-18,23-29H2,(H,40,44).

What are the key properties of N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide?

N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 622.81 g/mol, XLogP of 5.04, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,7-diphenylheptan-4-yl)-3-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 20622404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).