6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide

C29H39N5O5 — CID 162663441

IUPAC6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide
SMILESCOc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIInChI=1S/C29H39N5O5/c1-19-15-21(16-20(2)27(19)39-14-8-6-7-9-25(35)32-36)28-30-23-17-22(37-4)18-24(38-5)26(23)29(31-28)34-12-10-33(3)11-13-34/h15-18,36H,6-14H2,1-5H3,(H,32,35)
InChIKeyNTUCJWZWDDQYER-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.13
Rot. Bonds11

About 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide

6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide (PubChem CID 162663441) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide
PubChem CID162663441
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide
SMILESCOc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIInChI=1S/C29H39N5O5/c1-19-15-21(16-20(2)27(19)39-14-8-6-7-9-25(35)32-36)28-30-23-17-22(37-4)18-24(38-5)26(23)29(31-28)34-12-10-33(3)11-13-34/h15-18,36H,6-14H2,1-5H3,(H,32,35)
InChIKeyNTUCJWZWDDQYER-UHFFFAOYSA-N
XLogP4.13
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide (CID 162663441) is 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide is COc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1.
What is the InChIKey of 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
The InChIKey is NTUCJWZWDDQYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-19-15-21(16-20(2)27(19)39-14-8-6-7-9-25(35)32-36)28-30-23-17-22(37-4)18-24(38-5)26(23)29(31-28)34-12-10-33(3)11-13-34/h15-18,36H,6-14H2,1-5H3,(H,32,35).
What are the key properties of 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide has a molecular weight of 537.66 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 162663441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).