2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid

C26H31FN4O3 — CID 170450482

IUPAC2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C26H31FN4O3/c1-15-12-18(16(2)28-21-7-6-17(27)14-19(21)24(33)34)22-20(13-15)23(32)30(5)25(29-22)31-10-8-26(3,4)9-11-31/h6-7,12-14,16,28H,8-11H2,1-5H3,(H,33,34)
InChIKeyTVYUBYDWFBGMDN-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.88
Rot. Bonds5

About 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid

2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid (PubChem CID 170450482) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
PubChem CID170450482
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C26H31FN4O3/c1-15-12-18(16(2)28-21-7-6-17(27)14-19(21)24(33)34)22-20(13-15)23(32)30(5)25(29-22)31-10-8-26(3,4)9-11-31/h6-7,12-14,16,28H,8-11H2,1-5H3,(H,33,34)
InChIKeyTVYUBYDWFBGMDN-UHFFFAOYSA-N
XLogP4.88
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid (CID 170450482) is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid is Cc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
The InChIKey is TVYUBYDWFBGMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-15-12-18(16(2)28-21-7-6-17(27)14-19(21)24(33)34)22-20(13-15)23(32)30(5)25(29-22)31-10-8-26(3,4)9-11-31/h6-7,12-14,16,28H,8-11H2,1-5H3,(H,33,34).
What are the key properties of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 170450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).