3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

C38H35N5O — CID 136984195

About 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136984195) has the molecular formula C38H35N5O and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 136984195
• Molecular Formula: C38H35N5O
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.28
• IUPAC Name: 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
• SMILES: CCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)N3
• InChI: InChI=1S/C38H35N5O/c1-3-39-36-33-24-29-26-42(27(2)28-16-8-4-9-17-28)37(44)40-34(29)25-35(33)43(41-36)38(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-25,27H,3,26H2,1-2H3,(H,39,41)(H,40,44)/t27-/m1/s1
• InChIKey: OUZRKWMSAKLRRS-HHHXNRCGSA-N
• XLogP: 8.42
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?

The IUPAC name of 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (CID 136984195) is 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

What is the SMILES notation for 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?

The canonical SMILES for 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is CCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)N3.

What is the InChIKey of 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?

The InChIKey is OUZRKWMSAKLRRS-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H35N5O/c1-3-39-36-33-24-29-26-42(27(2)28-16-8-4-9-17-28)37(44)40-34(29)25-35(33)43(41-36)38(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-25,27H,3,26H2,1-2H3,(H,39,41)(H,40,44)/t27-/m1/s1.

What are the key properties of 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?

3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 577.73 g/mol, XLogP of 8.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136984195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).