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

C30H34N2O2 — CID 125019041

IUPAC(4-benzyloxan-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(Cc2ccccc2)CCOCC1
InChIInChI=1S/C30H34N2O2/c33-29(30(13-16-34-17-14-30)21-22-6-2-1-3-7-22)32-25-11-12-26(32)20-23(19-25)18-24-8-4-10-28-27(24)9-5-15-31-28/h1-10,15,23,25-26H,11-14,16-21H2/t25-,26-/m0/s1
InChIKeyXTIIBIXXMYXYGF-UIOOFZCWSA-N
MW454.61 g/mol
LogP5.59
Rot. Bonds5

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

(4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 125019041) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID125019041
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(4-benzyloxan-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(Cc2ccccc2)CCOCC1
InChIInChI=1S/C30H34N2O2/c33-29(30(13-16-34-17-14-30)21-22-6-2-1-3-7-22)32-25-11-12-26(32)20-23(19-25)18-24-8-4-10-28-27(24)9-5-15-31-28/h1-10,15,23,25-26H,11-14,16-21H2/t25-,26-/m0/s1
InChIKeyXTIIBIXXMYXYGF-UIOOFZCWSA-N
XLogP5.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 125019041) is (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-benzyloxan-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(Cc2ccccc2)CCOCC1.
What is the InChIKey of (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is XTIIBIXXMYXYGF-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H34N2O2/c33-29(30(13-16-34-17-14-30)21-22-6-2-1-3-7-22)32-25-11-12-26(32)20-23(19-25)18-24-8-4-10-28-27(24)9-5-15-31-28/h1-10,15,23,25-26H,11-14,16-21H2/t25-,26-/m0/s1.
What are the key properties of (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 454.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 125019041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).