2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C33H30IN3O3 — CID 126306064

IUPAC2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C33H30IN3O3/c1-39-30-19-22(18-28(34)31(30)40-21-25-14-9-13-23-10-5-6-15-26(23)25)20-35-37-32(24-11-3-2-4-12-24)36-29-17-8-7-16-27(29)33(37)38/h5-10,13-20,24H,2-4,11-12,21H2,1H3
InChIKeySXSBJQWQKOZBGS-UHFFFAOYSA-N
MW643.53 g/mol
LogP7.67
Rot. Bonds7

About 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126306064) has the molecular formula C33H30IN3O3 and a molecular weight of 643.53 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126306064
Molecular FormulaC33H30IN3O3
Molecular Weight643.53 g/mol
Exact Mass643.13
IUPAC Name2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C33H30IN3O3/c1-39-30-19-22(18-28(34)31(30)40-21-25-14-9-13-23-10-5-6-15-26(23)25)20-35-37-32(24-11-3-2-4-12-24)36-29-17-8-7-16-27(29)33(37)38/h5-10,13-20,24H,2-4,11-12,21H2,1H3
InChIKeySXSBJQWQKOZBGS-UHFFFAOYSA-N
XLogP7.67
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126305129
2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126314048
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126303236
2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126309865
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126298473
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311235
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743
2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313495
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126306064) is 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1cccc2ccccc12.
What is the InChIKey of 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is SXSBJQWQKOZBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30IN3O3/c1-39-30-19-22(18-28(34)31(30)40-21-25-14-9-13-23-10-5-6-15-26(23)25)20-35-37-32(24-11-3-2-4-12-24)36-29-17-8-7-16-27(29)33(37)38/h5-10,13-20,24H,2-4,11-12,21H2,1H3.
What are the key properties of 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 643.53 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126306064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).