1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one

C32H44N2O — CID 123876409

IUPAC1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one
SMILESCC(CCCc1ccccc1)C(=O)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C32H44N2O/c1-25(11-7-14-26-12-3-2-4-13-26)32(35)22-10-17-27-15-8-18-28(19-9-16-27)23-31-29-20-5-6-21-30(29)33-24-34-31/h2-5,12-13,20,24-25,27-28H,6-11,14-19,21-23H2,1H3
InChIKeyADBNMGLHDMGDSA-UHFFFAOYSA-N
MW472.72 g/mol
LogP7.96
Rot. Bonds11

About 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one

1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one (PubChem CID 123876409) has the molecular formula C32H44N2O and a molecular weight of 472.72 g/mol. Its IUPAC name is 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one.

Molecular Properties

Compound Name1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one
PubChem CID123876409
Molecular FormulaC32H44N2O
Molecular Weight472.72 g/mol
Exact Mass472.35
IUPAC Name1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one
SMILESCC(CCCc1ccccc1)C(=O)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1
InChIInChI=1S/C32H44N2O/c1-25(11-7-14-26-12-3-2-4-13-26)32(35)22-10-17-27-15-8-18-28(19-9-16-27)23-31-29-20-5-6-21-30(29)33-24-34-31/h2-5,12-13,20,24-25,27-28H,6-11,14-19,21-23H2,1H3
InChIKeyADBNMGLHDMGDSA-UHFFFAOYSA-N
XLogP7.96
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one
CID 123750790
1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one
CID 123290015
1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one
CID 123872499
1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one
CID 123798119
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
1-[3-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]phenyl]-7-pyridin-3-ylheptan-4-one
CID 138511300
3-(3-cyclohexylpropylamino)-2-oxo-5-phenylpentanoic acid
CID 142774973
5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione
CID 123737632
3-methyl-6-phenylhexan-2-one
CID 59396975
[6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]benzene
CID 564248
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one?
The IUPAC name of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one (CID 123876409) is 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one.
What is the SMILES notation for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one?
The canonical SMILES for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one is CC(CCCc1ccccc1)C(=O)CCCC1CCCC(Cc2ncnc3c2C=CCC3)CCC1.
What is the InChIKey of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one?
The InChIKey is ADBNMGLHDMGDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O/c1-25(11-7-14-26-12-3-2-4-13-26)32(35)22-10-17-27-15-8-18-28(19-9-16-27)23-31-29-20-5-6-21-30(29)33-24-34-31/h2-5,12-13,20,24-25,27-28H,6-11,14-19,21-23H2,1H3.
What are the key properties of 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one?
1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one has a molecular weight of 472.72 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one is sourced from PubChem (CID 123876409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).