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

C29H39N5O5 — CID 10875187

IUPAC4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C29H39N5O5/c1-29(2,3)21-6-8-22(9-7-21)32-28(35)34-12-10-33(11-13-34)27-23-18-25(38-16-14-36-4)26(39-17-15-37-5)19-24(23)30-20-31-27/h6-9,18-20H,10-17H2,1-5H3,(H,32,35)
InChIKeyVUPVZTSBVJMKOY-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.33
Rot. Bonds10

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

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide (PubChem CID 10875187) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide
PubChem CID10875187
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C29H39N5O5/c1-29(2,3)21-6-8-22(9-7-21)32-28(35)34-12-10-33(11-13-34)27-23-18-25(38-16-14-36-4)26(39-17-15-37-5)19-24(23)30-20-31-27/h6-9,18-20H,10-17H2,1-5H3,(H,32,35)
InChIKeyVUPVZTSBVJMKOY-UHFFFAOYSA-N
XLogP4.33
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.33
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 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide (CID 10875187) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC.
What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?
The InChIKey is VUPVZTSBVJMKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-29(2,3)21-6-8-22(9-7-21)32-28(35)34-12-10-33(11-13-34)27-23-18-25(38-16-14-36-4)26(39-17-15-37-5)19-24(23)30-20-31-27/h6-9,18-20H,10-17H2,1-5H3,(H,32,35).
What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10875187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).