N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine

C31H31N5O — CID 69365385

About N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine

N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine (PubChem CID 69365385) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine
• PubChem CID: 69365385
• Molecular Formula: C31H31N5O
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.25
• IUPAC Name: N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine
• SMILES: c1ccc(CCNCCCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
• InChI: InChI=1S/C31H31N5O/c1-2-8-23(9-3-1)14-18-32-16-7-21-37-24-12-13-25-26(15-19-34-28(25)22-24)30-29-11-6-20-36(29)35-31(30)27-10-4-5-17-33-27/h1-5,8-10,12-13,15,17,19,22,32H,6-7,11,14,16,18,20-21H2
• InChIKey: LPUZLLWSEUWLHV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine?

The IUPAC name of N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine (CID 69365385) is N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine.

What is the SMILES notation for N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine?

The canonical SMILES for N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine is c1ccc(CCNCCCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1.

What is the InChIKey of N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine?

The InChIKey is LPUZLLWSEUWLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O/c1-2-8-23(9-3-1)14-18-32-16-7-21-37-24-12-13-25-26(15-19-34-28(25)22-24)30-29-11-6-20-36(29)35-31(30)27-10-4-5-17-33-27/h1-5,8-10,12-13,15,17,19,22,32H,6-7,11,14,16,18,20-21H2.

What are the key properties of N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine?

N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine has a molecular weight of 489.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylethyl)-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxypropan-1-amine is sourced from PubChem (CID 69365385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).