4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide

C36H41N5O — CID 59489637

About 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide

4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (PubChem CID 59489637) has the molecular formula C36H41N5O and a molecular weight of 559.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
• PubChem CID: 59489637
• Molecular Formula: C36H41N5O
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.33
• IUPAC Name: 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCCC5)nc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C36H41N5O/c1-36(2,3)28-15-11-26(12-16-28)34(42)39-29-17-13-25(14-18-29)32-23-27-24-38-35(37-19-8-22-41-20-6-7-21-41)40-33(27)31-10-5-4-9-30(31)32/h4-5,9-18,24,32H,6-8,19-23H2,1-3H3,(H,39,42)(H,37,38,40)
• InChIKey: OFQIKSKFQMZZJF-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (CID 59489637) is 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCCC5)nc4-c4ccccc43)cc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

The InChIKey is OFQIKSKFQMZZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O/c1-36(2,3)28-15-11-26(12-16-28)34(42)39-29-17-13-25(14-18-29)32-23-27-24-38-35(37-19-8-22-41-20-6-7-21-41)40-33(27)31-10-5-4-9-30(31)32/h4-5,9-18,24,32H,6-8,19-23H2,1-3H3,(H,39,42)(H,37,38,40).

What are the key properties of 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide has a molecular weight of 559.76 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is sourced from PubChem (CID 59489637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).