(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid

C28H26BrN3O4 — CID 126340518

IUPAC(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
SMILESC[C@@H](Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O
InChIInChI=1S/C28H26BrN3O4/c1-17(28(34)35)36-25-14-11-18-7-5-6-10-21(18)23(25)16-30-32-26(19-8-3-2-4-9-19)31-24-13-12-20(29)15-22(24)27(32)33/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,34,35)/t17-/m1/s1
InChIKeyLBZHJTUTJVGFIG-QGZVFWFLSA-N
MW548.44 g/mol
LogP6.09
Rot. Bonds6

About (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid

(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid (PubChem CID 126340518) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
PubChem CID126340518
Molecular FormulaC28H26BrN3O4
Molecular Weight548.44 g/mol
Exact Mass547.11
IUPAC Name(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
SMILESC[C@@H](Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O
InChIInChI=1S/C28H26BrN3O4/c1-17(28(34)35)36-25-14-11-18-7-5-6-10-21(18)23(25)16-30-32-26(19-8-3-2-4-9-19)31-24-13-12-20(29)15-22(24)27(32)33/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,34,35)/t17-/m1/s1
InChIKeyLBZHJTUTJVGFIG-QGZVFWFLSA-N
XLogP6.09
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126315810
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126326149
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126340949
6-bromo-2-cyclohexyl-3-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316899
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126321654
2-cyclohexyl-3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126297728
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126329550

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid (CID 126340518) is (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid is C[C@@H](Oc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
The InChIKey is LBZHJTUTJVGFIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-17(28(34)35)36-25-14-11-18-7-5-6-10-21(18)23(25)16-30-32-26(19-8-3-2-4-9-19)31-24-13-12-20(29)15-22(24)27(32)33/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,34,35)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid has a molecular weight of 548.44 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid is sourced from PubChem (CID 126340518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).