1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H32N8O3 — CID 167179922

About 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167179922) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167179922
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H]3CC4=NC(C)CN4C3)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1
• InChI: InChI=1S/C30H32N8O3/c1-4-26(39)36-10-12-37(13-11-36)29-21-6-5-7-24(41-28-18(2)8-9-23-22(28)15-31-35-23)27(21)33-30(34-29)40-20-14-25-32-19(3)16-38(25)17-20/h4-9,15,19-20H,1,10-14,16-17H2,2-3H3,(H,31,35)/t19?,20-/m0/s1
• InChIKey: QCUZGBCJVFDSCI-ANYOKISRSA-N
• XLogP: 3.70
• TPSA: 112.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167179922) is 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@H]3CC4=NC(C)CN4C3)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QCUZGBCJVFDSCI-ANYOKISRSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-4-26(39)36-10-12-37(13-11-36)29-21-6-5-7-24(41-28-18(2)8-9-23-22(28)15-31-35-23)27(21)33-30(34-29)40-20-14-25-32-19(3)16-38(25)17-20/h4-9,15,19-20H,1,10-14,16-17H2,2-3H3,(H,31,35)/t19?,20-/m0/s1.

What are the key properties of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 552.64 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(6S)-2-methyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-a]imidazol-6-yl]oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167179922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).