2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid

C44H61N3O13S — CID 164569834

IUPAC2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid
SMILESCc1cc(O)c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(c4)NCN(CC(=O)O)C5=O)CC3)cc2)cc1C(C)(C)C
InChIInChI=1S/C44H61N3O13S/c1-32-27-40(48)41(29-38(32)44(2,3)4)60-26-24-58-22-20-56-18-16-54-15-17-55-19-21-57-23-25-59-35-7-5-33(6-8-35)34-11-13-47(14-12-34)61(52,53)36-9-10-37-39(28-36)45-31-46(43(37)51)30-42(49)50/h5-10,27-29,34,45,48H,11-26,30-31H2,1-4H3,(H,49,50)
InChIKeyXNMLNKLLXFKXAA-UHFFFAOYSA-N
MW872.05 g/mol
LogP5.02
Rot. Bonds25

About 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid

2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid (PubChem CID 164569834) has the molecular formula C44H61N3O13S and a molecular weight of 872.05 g/mol. Its IUPAC name is 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid
PubChem CID164569834
Molecular FormulaC44H61N3O13S
Molecular Weight872.05 g/mol
Exact Mass871.39
IUPAC Name2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid
SMILESCc1cc(O)c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(c4)NCN(CC(=O)O)C5=O)CC3)cc2)cc1C(C)(C)C
InChIInChI=1S/C44H61N3O13S/c1-32-27-40(48)41(29-38(32)44(2,3)4)60-26-24-58-22-20-56-18-16-54-15-17-55-19-21-57-23-25-59-35-7-5-33(6-8-35)34-11-13-47(14-12-34)61(52,53)36-9-10-37-39(28-36)45-31-46(43(37)51)30-42(49)50/h5-10,27-29,34,45,48H,11-26,30-31H2,1-4H3,(H,49,50)
InChIKeyXNMLNKLLXFKXAA-UHFFFAOYSA-N
XLogP5.02
TPSA191.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.05
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
CID 164569849
tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
CID 164569870
tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate
CID 164569692
tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate
CID 164569684
methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 164569687
methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 167165933
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
4-(4-fluorophenyl)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 171678466
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
CID 171349451
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-4-amine
CID 119980269
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid (CID 164569834) is 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid is Cc1cc(O)c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(c4)NCN(CC(=O)O)C5=O)CC3)cc2)cc1C(C)(C)C.
What is the InChIKey of 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid?
The InChIKey is XNMLNKLLXFKXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3O13S/c1-32-27-40(48)41(29-38(32)44(2,3)4)60-26-24-58-22-20-56-18-16-54-15-17-55-19-21-57-23-25-59-35-7-5-33(6-8-35)34-11-13-47(14-12-34)61(52,53)36-9-10-37-39(28-36)45-31-46(43(37)51)30-42(49)50/h5-10,27-29,34,45,48H,11-26,30-31H2,1-4H3,(H,49,50).
What are the key properties of 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid?
2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid has a molecular weight of 872.05 g/mol, XLogP of 5.02, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-[2-[2-[2-[2-[2-[2-(5-tert-butyl-2-hydroxy-4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxo-1,2-dihydroquinazolin-3-yl]acetic acid is sourced from PubChem (CID 164569834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).