4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide

C35H43N5O6 — CID 11734851

IUPAC4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C35H43N5O6/c1-35(2,3)25-6-10-27(11-7-25)46-28-12-8-26(9-13-28)38-34(41)40-16-14-39(15-17-40)33-29-22-31(44-20-18-42-4)32(45-21-19-43-5)23-30(29)36-24-37-33/h6-13,22-24H,14-21H2,1-5H3,(H,38,41)
InChIKeyQYQSABYRKQKCSG-UHFFFAOYSA-N
MW629.76 g/mol
LogP6.12
Rot. Bonds12

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

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide (PubChem CID 11734851) has the molecular formula C35H43N5O6 and a molecular weight of 629.76 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide
PubChem CID11734851
Molecular FormulaC35H43N5O6
Molecular Weight629.76 g/mol
Exact Mass629.32
IUPAC Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C35H43N5O6/c1-35(2,3)25-6-10-27(11-7-25)46-28-12-8-26(9-13-28)38-34(41)40-16-14-39(15-17-40)33-29-22-31(44-20-18-42-4)32(45-21-19-43-5)23-30(29)36-24-37-33/h6-13,22-24H,14-21H2,1-5H3,(H,38,41)
InChIKeyQYQSABYRKQKCSG-UHFFFAOYSA-N
XLogP6.12
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 56.12
H-Bond Donors ≤ 51
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-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide (CID 11734851) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC.
What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is QYQSABYRKQKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O6/c1-35(2,3)25-6-10-27(11-7-25)46-28-12-8-26(9-13-28)38-34(41)40-16-14-39(15-17-40)33-29-22-31(44-20-18-42-4)32(45-21-19-43-5)23-30(29)36-24-37-33/h6-13,22-24H,14-21H2,1-5H3,(H,38,41).
What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 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-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 11734851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).