tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C30H32N6O4 — CID 169231823

About tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 169231823) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 169231823
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)C12CC1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C30H32N6O4/c1-29(2,3)40-28(38)36-14-19-13-30(19,16-36)27(37)33-23-11-20-22(12-24(23)39-5)31-17-32-26(20)21-15-35(4)34-25(21)18-9-7-6-8-10-18/h6-12,15,17,19H,13-14,16H2,1-5H3,(H,33,37)
• InChIKey: QAYHTCCVMNOKSS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 169231823) is tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)C12CC1CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is QAYHTCCVMNOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-29(2,3)40-28(38)36-14-19-13-30(19,16-36)27(37)33-23-11-20-22(12-24(23)39-5)31-17-32-26(20)21-15-35(4)34-25(21)18-9-7-6-8-10-18/h6-12,15,17,19H,13-14,16H2,1-5H3,(H,33,37).

What are the key properties of tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169231823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).