6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide

C29H38N4O6 — CID 162663027

IUPAC6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide
SMILESCOc1cc(OC)c2c(N3CCOC[C@H]3C)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIInChI=1S/C29H38N4O6/c1-18-13-21(14-19(2)27(18)39-11-8-6-7-9-25(34)32-35)28-30-23-15-22(36-4)16-24(37-5)26(23)29(31-28)33-10-12-38-17-20(33)3/h13-16,20,35H,6-12,17H2,1-5H3,(H,32,34)/t20-/m1/s1
InChIKeyHKGDENCCLQSETC-HXUWFJFHSA-N
MW538.65 g/mol
LogP4.60
Rot. Bonds11

About 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide

6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide (PubChem CID 162663027) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide
PubChem CID162663027
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide
SMILESCOc1cc(OC)c2c(N3CCOC[C@H]3C)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIInChI=1S/C29H38N4O6/c1-18-13-21(14-19(2)27(18)39-11-8-6-7-9-25(34)32-35)28-30-23-15-22(36-4)16-24(37-5)26(23)29(31-28)33-10-12-38-17-20(33)3/h13-16,20,35H,6-12,17H2,1-5H3,(H,32,34)/t20-/m1/s1
InChIKeyHKGDENCCLQSETC-HXUWFJFHSA-N
XLogP4.60
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.60
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-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide (CID 162663027) is 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide is COc1cc(OC)c2c(N3CCOC[C@H]3C)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1.
What is the InChIKey of 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
The InChIKey is HKGDENCCLQSETC-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-18-13-21(14-19(2)27(18)39-11-8-6-7-9-25(34)32-35)28-30-23-15-22(36-4)16-24(37-5)26(23)29(31-28)33-10-12-38-17-20(33)3/h13-16,20,35H,6-12,17H2,1-5H3,(H,32,34)/t20-/m1/s1.
What are the key properties of 6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide?
6-[4-[5,7-dimethoxy-4-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide has a molecular weight of 538.65 g/mol, XLogP of 4.60, 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-[(3R)-3-methylmorpholin-4-yl]quinazolin-2-yl]-2,6-dimethylphenoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 162663027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).