1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one

C36H52N2O — CID 123872499

IUPAC1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one
SMILESCCC(CC)CCCCC(=O)CCCc1cccc(C2CCCC(Cc3ncnc4c3C=CCC4)CCC2)c1
InChIInChI=1S/C36H52N2O/c1-3-28(4-2)13-5-6-21-33(39)22-12-17-29-14-11-20-32(25-29)31-18-9-15-30(16-10-19-31)26-36-34-23-7-8-24-35(34)37-27-38-36/h7,11,14,20,23,25,27-28,30-31H,3-6,8-10,12-13,15-19,21-22,24,26H2,1-2H3
InChIKeyLXTVBUYOPHIXBA-UHFFFAOYSA-N
MW528.83 g/mol
LogP9.62
Rot. Bonds14

About 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one

1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one (PubChem CID 123872499) has the molecular formula C36H52N2O and a molecular weight of 528.83 g/mol. Its IUPAC name is 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one.

Molecular Properties

Compound Name1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one
PubChem CID123872499
Molecular FormulaC36H52N2O
Molecular Weight528.83 g/mol
Exact Mass528.41
IUPAC Name1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one
SMILESCCC(CC)CCCCC(=O)CCCc1cccc(C2CCCC(Cc3ncnc4c3C=CCC4)CCC2)c1
InChIInChI=1S/C36H52N2O/c1-3-28(4-2)13-5-6-21-33(39)22-12-17-29-14-11-20-32(25-29)31-18-9-15-30(16-10-19-31)26-36-34-23-7-8-24-35(34)37-27-38-36/h7,11,14,20,23,25,27-28,30-31H,3-6,8-10,12-13,15-19,21-22,24,26H2,1-2H3
InChIKeyLXTVBUYOPHIXBA-UHFFFAOYSA-N
XLogP9.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one?
The IUPAC name of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one (CID 123872499) is 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one.
What is the SMILES notation for 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one?
The canonical SMILES for 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one is CCC(CC)CCCCC(=O)CCCc1cccc(C2CCCC(Cc3ncnc4c3C=CCC4)CCC2)c1.
What is the InChIKey of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one?
The InChIKey is LXTVBUYOPHIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O/c1-3-28(4-2)13-5-6-21-33(39)22-12-17-29-14-11-20-32(25-29)31-18-9-15-30(16-10-19-31)26-36-34-23-7-8-24-35(34)37-27-38-36/h7,11,14,20,23,25,27-28,30-31H,3-6,8-10,12-13,15-19,21-22,24,26H2,1-2H3.
What are the key properties of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one?
1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one has a molecular weight of 528.83 g/mol, XLogP of 9.62, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one is sourced from PubChem (CID 123872499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).