4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide

C33H36N6O6 — CID 10121709

IUPAC4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6[nH]ccc56)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C33H36N6O6/c1-41-16-18-43-30-20-26-28(21-31(30)44-19-17-42-2)35-22-36-32(26)38-12-14-39(15-13-38)33(40)37-23-6-8-24(9-7-23)45-29-5-3-4-27-25(29)10-11-34-27/h3-11,20-22,34H,12-19H2,1-2H3,(H,37,40)
InChIKeyBMCBBFBTFYROKF-UHFFFAOYSA-N
MW612.69 g/mol
LogP5.31
Rot. Bonds12

About 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide (PubChem CID 10121709) has the molecular formula C33H36N6O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide
PubChem CID10121709
Molecular FormulaC33H36N6O6
Molecular Weight612.69 g/mol
Exact Mass612.27
IUPAC Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6[nH]ccc56)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C33H36N6O6/c1-41-16-18-43-30-20-26-28(21-31(30)44-19-17-42-2)35-22-36-32(26)38-12-14-39(15-13-38)33(40)37-23-6-8-24(9-7-23)45-29-5-3-4-27-25(29)10-11-34-27/h3-11,20-22,34H,12-19H2,1-2H3,(H,37,40)
InChIKeyBMCBBFBTFYROKF-UHFFFAOYSA-N
XLogP5.31
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide (CID 10121709) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6[nH]ccc56)cc4)CC3)c2cc1OCCOC.
What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide?
The InChIKey is BMCBBFBTFYROKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O6/c1-41-16-18-43-30-20-26-28(21-31(30)44-19-17-42-2)35-22-36-32(26)38-12-14-39(15-13-38)33(40)37-23-6-8-24(9-7-23)45-29-5-3-4-27-25(29)10-11-34-27/h3-11,20-22,34H,12-19H2,1-2H3,(H,37,40).
What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide?
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10121709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).