4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide

C26H29FN6O4 — CID 10289225

IUPAC4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCN(C(N)=O)CC1
InChIInChI=1S/C26H29FN6O4/c1-16-12-17-19(31-16)4-5-21(24(17)27)37-25-18-13-22(35-2)23(14-20(18)29-15-30-25)36-11-3-6-32-7-9-33(10-8-32)26(28)34/h4-5,12-15,31H,3,6-11H2,1-2H3,(H2,28,34)
InChIKeyMJLQEPZZVZCBLN-UHFFFAOYSA-N
MW508.55 g/mol
LogP3.82
Rot. Bonds8

About 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide

4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide (PubChem CID 10289225) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
PubChem CID10289225
Molecular FormulaC26H29FN6O4
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCN(C(N)=O)CC1
InChIInChI=1S/C26H29FN6O4/c1-16-12-17-19(31-16)4-5-21(24(17)27)37-25-18-13-22(35-2)23(14-20(18)29-15-30-25)36-11-3-6-32-7-9-33(10-8-32)26(28)34/h4-5,12-15,31H,3,6-11H2,1-2H3,(H2,28,34)
InChIKeyMJLQEPZZVZCBLN-UHFFFAOYSA-N
XLogP3.82
TPSA118.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide (CID 10289225) is 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide?
The InChIKey is MJLQEPZZVZCBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-16-12-17-19(31-16)4-5-21(24(17)27)37-25-18-13-22(35-2)23(14-20(18)29-15-30-25)36-11-3-6-32-7-9-33(10-8-32)26(28)34/h4-5,12-15,31H,3,6-11H2,1-2H3,(H2,28,34).
What are the key properties of 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide?
4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazine-1-carboxamide is sourced from PubChem (CID 10289225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).