methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

C26H29N3O5 — CID 126303224

IUPACmethyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC
InChIInChI=1S/C26H29N3O5/c1-17(26(31)33-3)34-23-19(12-9-15-22(23)32-2)16-27-29-24(18-10-5-4-6-11-18)28-21-14-8-7-13-20(21)25(29)30/h7-9,12-18H,4-6,10-11H2,1-3H3/t17-/m0/s1
InChIKeyJRMFISKBEHHACM-KRWDZBQOSA-N
MW463.53 g/mol
LogP4.28
Rot. Bonds7

About methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (PubChem CID 126303224) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
PubChem CID126303224
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Namemethyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC
InChIInChI=1S/C26H29N3O5/c1-17(26(31)33-3)34-23-19(12-9-15-22(23)32-2)16-27-29-24(18-10-5-4-6-11-18)28-21-14-8-7-13-20(21)25(29)30/h7-9,12-18H,4-6,10-11H2,1-3H3/t17-/m0/s1
InChIKeyJRMFISKBEHHACM-KRWDZBQOSA-N
XLogP4.28
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate with MolForge

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Related Compounds

2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126304780
methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126303553
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126289432
(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
[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126305785
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (CID 126303224) is methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC.
What is the InChIKey of methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The InChIKey is JRMFISKBEHHACM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17(26(31)33-3)34-23-19(12-9-15-22(23)32-2)16-27-29-24(18-10-5-4-6-11-18)28-21-14-8-7-13-20(21)25(29)30/h7-9,12-18H,4-6,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate has a molecular weight of 463.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126303224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).