[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C29H30N4O — CID 110150425

IUPAC[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1nccn1Cc1cccc(C(=O)N2C3CCC2CC(Cc2cccc4ncccc24)C3)c1
InChIInChI=1S/C29H30N4O/c1-20-30-13-14-32(20)19-21-5-2-7-24(15-21)29(34)33-25-10-11-26(33)18-22(17-25)16-23-6-3-9-28-27(23)8-4-12-31-28/h2-9,12-15,22,25-26H,10-11,16-19H2,1H3
InChIKeyHFPCDPUYXGMZIV-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.41
Rot. Bonds5

About [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 110150425) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID110150425
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1nccn1Cc1cccc(C(=O)N2C3CCC2CC(Cc2cccc4ncccc24)C3)c1
InChIInChI=1S/C29H30N4O/c1-20-30-13-14-32(20)19-21-5-2-7-24(15-21)29(34)33-25-10-11-26(33)18-22(17-25)16-23-6-3-9-28-27(23)8-4-12-31-28/h2-9,12-15,22,25-26H,10-11,16-19H2,1H3
InChIKeyHFPCDPUYXGMZIV-UHFFFAOYSA-N
XLogP5.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 110150425) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1nccn1Cc1cccc(C(=O)N2C3CCC2CC(Cc2cccc4ncccc24)C3)c1.
What is the InChIKey of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is HFPCDPUYXGMZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-30-13-14-32(20)19-21-5-2-7-24(15-21)29(34)33-25-10-11-26(33)18-22(17-25)16-23-6-3-9-28-27(23)8-4-12-31-28/h2-9,12-15,22,25-26H,10-11,16-19H2,1H3.
What are the key properties of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 450.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 110150425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).