1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone

C25H28N6O4 — CID 10151982

IUPAC1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]ncc4c3)ncnc2cc1OCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C25H28N6O4/c1-17(32)31-9-7-30(8-10-31)6-3-11-34-24-14-22-20(13-23(24)33-2)25(27-16-26-22)35-19-4-5-21-18(12-19)15-28-29-21/h4-5,12-16H,3,6-11H2,1-2H3,(H,28,29)
InChIKeyFFUGGNKKHFCLQI-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.24
Rot. Bonds8

About 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone

1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone (PubChem CID 10151982) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
PubChem CID10151982
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]ncc4c3)ncnc2cc1OCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C25H28N6O4/c1-17(32)31-9-7-30(8-10-31)6-3-11-34-24-14-22-20(13-23(24)33-2)25(27-16-26-22)35-19-4-5-21-18(12-19)15-28-29-21/h4-5,12-16H,3,6-11H2,1-2H3,(H,28,29)
InChIKeyFFUGGNKKHFCLQI-UHFFFAOYSA-N
XLogP3.24
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone (CID 10151982) is 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone is COc1cc2c(Oc3ccc4[nH]ncc4c3)ncnc2cc1OCCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
The InChIKey is FFUGGNKKHFCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-17(32)31-9-7-30(8-10-31)6-3-11-34-24-14-22-20(13-23(24)33-2)25(27-16-26-22)35-19-4-5-21-18(12-19)15-28-29-21/h4-5,12-16H,3,6-11H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone has a molecular weight of 476.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1H-indazol-5-yloxy)-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10151982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).