[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate

C26H26N2O4 — CID 137078911

IUPAC[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26N2O4/c1-31-22-11-18(23-27-20-5-3-2-4-19(20)24(29)28-23)6-7-21(22)32-25(30)26-12-15-8-16(13-26)10-17(9-15)14-26/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,27,28,29)
InChIKeyJJESIJMDHREELE-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.72
Rot. Bonds4

About [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate

[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate (PubChem CID 137078911) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate
PubChem CID137078911
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26N2O4/c1-31-22-11-18(23-27-20-5-3-2-4-19(20)24(29)28-23)6-7-21(22)32-25(30)26-12-15-8-16(13-26)10-17(9-15)14-26/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,27,28,29)
InChIKeyJJESIJMDHREELE-UHFFFAOYSA-N
XLogP4.72
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552193
2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 168552478
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
N-(4-bromophenyl)-2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 168551679
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 135402375
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551572
N-(4-fluorophenyl)-2-[2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 155550888
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 172990739

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate?
The IUPAC name of [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate (CID 137078911) is [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate?
The canonical SMILES for [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate is COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate?
The InChIKey is JJESIJMDHREELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-22-11-18(23-27-20-5-3-2-4-19(20)24(29)28-23)6-7-21(22)32-25(30)26-12-15-8-16(13-26)10-17(9-15)14-26/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,27,28,29).
What are the key properties of [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate?
[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 137078911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).