4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline

C33H30N4O — CID 118291231

About 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline

4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline (PubChem CID 118291231) has the molecular formula C33H30N4O and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline
• PubChem CID: 118291231
• Molecular Formula: C33H30N4O
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline
• SMILES: Cc1nc(-c2cccc(-c3ccc(N)cc3)c2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
• InChI: InChI=1S/C33H30N4O/c1-20-29-16-15-28-30(24-8-6-7-23(17-24)22-11-13-27(34)14-12-22)36-21(2)37-32(28)33(29,26-9-4-3-5-10-26)18-25-19-35-38-31(20)25/h3-14,17,19-20,29H,15-16,18,34H2,1-2H3/t20-,29-,33+/m0/s1
• InChIKey: LPUMIPLBCMMFGX-YEVGVYOWSA-N
• XLogP: 6.90
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline?

The IUPAC name of 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline (CID 118291231) is 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline.

What is the SMILES notation for 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline?

The canonical SMILES for 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline is Cc1nc(-c2cccc(-c3ccc(N)cc3)c2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.

What is the InChIKey of 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline?

The InChIKey is LPUMIPLBCMMFGX-YEVGVYOWSA-N. The full InChI is InChI=1S/C33H30N4O/c1-20-29-16-15-28-30(24-8-6-7-23(17-24)22-11-13-27(34)14-12-22)36-21(2)37-32(28)33(29,26-9-4-3-5-10-26)18-25-19-35-38-31(20)25/h3-14,17,19-20,29H,15-16,18,34H2,1-2H3/t20-,29-,33+/m0/s1.

What are the key properties of 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline?

4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline has a molecular weight of 498.63 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]phenyl]aniline is sourced from PubChem (CID 118291231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).