(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C29H32N2O2 — CID 129454694

IUPAC(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C29H32N2O2/c32-28(29(13-16-33-17-14-29)23-7-2-1-3-8-23)31-24-11-12-25(31)20-21(19-24)18-22-6-4-10-27-26(22)9-5-15-30-27/h1-10,15,21,24-25H,11-14,16-20H2/t24-,25-/m0/s1
InChIKeyFTMDMWWHGSLSHC-DQEYMECFSA-N
MW440.59 g/mol
LogP5.30
Rot. Bonds4

About (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 129454694) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID129454694
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C29H32N2O2/c32-28(29(13-16-33-17-14-29)23-7-2-1-3-8-23)31-24-11-12-25(31)20-21(19-24)18-22-6-4-10-27-26(22)9-5-15-30-27/h1-10,15,21,24-25H,11-14,16-20H2/t24-,25-/m0/s1
InChIKeyFTMDMWWHGSLSHC-DQEYMECFSA-N
XLogP5.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

(4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 125019041
[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 124959794
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone
CID 90590873
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
pyridin-4-yl-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124970603
(4-benzyl-1-methylpiperidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 155986485
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(4-phenyloxan-4-yl)methanone
CID 99903712
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 124989176
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 124961994
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 110150425
1-[[3-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 110151049
(1-phenylcyclopropyl)-quinolin-5-ylmethanone
CID 81197158

Frequently Asked Questions

What is the IUPAC name of (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 129454694) is (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(N1[C@H]2CC[C@H]1CC(Cc1cccc3ncccc13)C2)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FTMDMWWHGSLSHC-DQEYMECFSA-N. The full InChI is InChI=1S/C29H32N2O2/c32-28(29(13-16-33-17-14-29)23-7-2-1-3-8-23)31-24-11-12-25(31)20-21(19-24)18-22-6-4-10-27-26(22)9-5-15-30-27/h1-10,15,21,24-25H,11-14,16-20H2/t24-,25-/m0/s1.
What are the key properties of (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 440.59 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 129454694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).