tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate

C33H37N5O6 — CID 67602955

IUPACtert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate
SMILESCOc1cc2c(C3C(=O)Nc4cc(-c5[nH]ccc5C(=O)OC(C)(C)C)ccc43)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H37N5O6/c1-33(2,3)44-32(40)22-8-9-34-29(22)20-6-7-21-25(16-20)37-31(39)28(21)30-23-17-26(41-4)27(18-24(23)35-19-36-30)43-13-5-10-38-11-14-42-15-12-38/h6-9,16-19,28,34H,5,10-15H2,1-4H3,(H,37,39)
InChIKeyNXEAEDXSJCHIDE-UHFFFAOYSA-N
MW599.69 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate

tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate (PubChem CID 67602955) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate
PubChem CID67602955
Molecular FormulaC33H37N5O6
Molecular Weight599.69 g/mol
Exact Mass599.27
IUPAC Nametert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate
SMILESCOc1cc2c(C3C(=O)Nc4cc(-c5[nH]ccc5C(=O)OC(C)(C)C)ccc43)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C33H37N5O6/c1-33(2,3)44-32(40)22-8-9-34-29(22)20-6-7-21-25(16-20)37-31(39)28(21)30-23-17-26(41-4)27(18-24(23)35-19-36-30)43-13-5-10-38-11-14-42-15-12-38/h6-9,16-19,28,34H,5,10-15H2,1-4H3,(H,37,39)
InChIKeyNXEAEDXSJCHIDE-UHFFFAOYSA-N
XLogP4.77
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate (CID 67602955) is tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate is COc1cc2c(C3C(=O)Nc4cc(-c5[nH]ccc5C(=O)OC(C)(C)C)ccc43)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is NXEAEDXSJCHIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-33(2,3)44-32(40)22-8-9-34-29(22)20-6-7-21-25(16-20)37-31(39)28(21)30-23-17-26(41-4)27(18-24(23)35-19-36-30)43-13-5-10-38-11-14-42-15-12-38/h6-9,16-19,28,34H,5,10-15H2,1-4H3,(H,37,39).
What are the key properties of tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate?
tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2-oxo-1,3-dihydroindol-6-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 67602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).