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

C35H49N3O — CID 123290015

IUPAC1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one
SMILESO=C(CCCc1cccc(C2CCCC(Cc3ncnc4c3C=CCC4)CCC2)c1)CCCC1CCNCC1
InChIInChI=1S/C35H49N3O/c39-32(16-6-8-27-20-22-36-23-21-27)17-7-12-28-9-5-15-31(24-28)30-13-3-10-29(11-4-14-30)25-35-33-18-1-2-19-34(33)37-26-38-35/h1,5,9,15,18,24,26-27,29-30,36H,2-4,6-8,10-14,16-17,19-23,25H2
InChIKeyVOBBHVLKPSLZLD-UHFFFAOYSA-N
MW527.80 g/mol
LogP7.79
Rot. Bonds11

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

1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one (PubChem CID 123290015) has the molecular formula C35H49N3O and a molecular weight of 527.80 g/mol. Its IUPAC name is 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one.

Molecular Properties

Compound Name1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one
PubChem CID123290015
Molecular FormulaC35H49N3O
Molecular Weight527.80 g/mol
Exact Mass527.39
IUPAC Name1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one
SMILESO=C(CCCc1cccc(C2CCCC(Cc3ncnc4c3C=CCC4)CCC2)c1)CCCC1CCNCC1
InChIInChI=1S/C35H49N3O/c39-32(16-6-8-27-20-22-36-23-21-27)17-7-12-28-9-5-15-31(24-28)30-13-3-10-29(11-4-14-30)25-35-33-18-1-2-19-34(33)37-26-38-35/h1,5,9,15,18,24,26-27,29-30,36H,2-4,6-8,10-14,16-17,19-23,25H2
InChIKeyVOBBHVLKPSLZLD-UHFFFAOYSA-N
XLogP7.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one with MolForge

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Related Compounds

1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-9-ethylundecan-4-one
CID 123872499
1-(3,4-difluorophenyl)-7-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]heptan-4-one
CID 123750790
1-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]-8-(3-fluorophenyl)octan-4-one
CID 123798119
1-[3-[5-(7,8-dihydroquinazolin-4-yl)cyclooctyl]phenyl]-7-pyridin-3-ylheptan-4-one
CID 138511300
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945
3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
4-[3-(3-methylsulfanylphenyl)propyl]piperidine
CID 170341997
1-[2-(3-cycloheptylphenyl)ethyl]piperazine
CID 117462171
(2S)-2-amino-3-(3-piperidin-4-ylphenyl)propanoic acid
CID 177277385
3-(azepan-4-ylmethyl)phenol
CID 83261812
2-(3-cyclobutylphenyl)ethanamine
CID 83827556

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one?
The IUPAC name of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one (CID 123290015) is 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one.
What is the SMILES notation for 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one?
The canonical SMILES for 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one is O=C(CCCc1cccc(C2CCCC(Cc3ncnc4c3C=CCC4)CCC2)c1)CCCC1CCNCC1.
What is the InChIKey of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one?
The InChIKey is VOBBHVLKPSLZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O/c39-32(16-6-8-27-20-22-36-23-21-27)17-7-12-28-9-5-15-31(24-28)30-13-3-10-29(11-4-14-30)25-35-33-18-1-2-19-34(33)37-26-38-35/h1,5,9,15,18,24,26-27,29-30,36H,2-4,6-8,10-14,16-17,19-23,25H2.
What are the key properties of 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one?
1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one has a molecular weight of 527.80 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]phenyl]-7-piperidin-4-ylheptan-4-one is sourced from PubChem (CID 123290015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).