1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one

C30H37N3O3 — CID 158557400

IUPAC1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4C5CCC4COC5)cc3)cn2CC(=O)CC(C)C)c1
InChIInChI=1S/C30H37N3O3/c1-21(2)15-27(34)17-32-18-29(31-30(32)24-5-4-6-28(16-24)35-3)23-9-7-22(8-10-23)13-14-33-25-11-12-26(33)20-36-19-25/h4-10,16,18,21,25-26H,11-15,17,19-20H2,1-3H3
InChIKeyHQLOODQTFOVUCB-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.25
Rot. Bonds10

About 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one

1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one (PubChem CID 158557400) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
PubChem CID158557400
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4C5CCC4COC5)cc3)cn2CC(=O)CC(C)C)c1
InChIInChI=1S/C30H37N3O3/c1-21(2)15-27(34)17-32-18-29(31-30(32)24-5-4-6-28(16-24)35-3)23-9-7-22(8-10-23)13-14-33-25-11-12-26(33)20-36-19-25/h4-10,16,18,21,25-26H,11-15,17,19-20H2,1-3H3
InChIKeyHQLOODQTFOVUCB-UHFFFAOYSA-N
XLogP5.25
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one with MolForge

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Related Compounds

2-[2-(3-chlorophenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86581751
4-(3-methoxyphenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 146813823
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one
CID 159366764
1-[2-[4-[2-(4-fluoro-3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)imidazol-4-yl]phenyl]ethyl]azetidine-3-carbonitrile
CID 158540091
1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one
CID 159563805
2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555507
1-[4,5-dibromo-2-(3-methoxyphenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 159499235
1-ethyl-2-[3-[1-ethyl-4-(4-methoxyphenyl)imidazol-2-yl]phenyl]-4-(4-methoxyphenyl)imidazole
CID 118529894
1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one
CID 90378714
2-[4-[4-[2-(diethylamino)ethyl]phenyl]-2-(4-fluoro-3-methoxyphenyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370540
6-(3-methoxyphenyl)-1-(4-methyl-2-oxopentyl)-3-[5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 159042765

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one (CID 158557400) is 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one is COc1cccc(-c2nc(-c3ccc(CCN4C5CCC4COC5)cc3)cn2CC(=O)CC(C)C)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
The InChIKey is HQLOODQTFOVUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-21(2)15-27(34)17-32-18-29(31-30(32)24-5-4-6-28(16-24)35-3)23-9-7-22(8-10-23)13-14-33-25-11-12-26(33)20-36-19-25/h4-10,16,18,21,25-26H,11-15,17,19-20H2,1-3H3.
What are the key properties of 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one has a molecular weight of 487.64 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 158557400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).