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

C29H36N4O4 — CID 146813823

IUPAC4-(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
SMILESCOc1cccc(-n2c(CC(=O)CC(C)C)nn(-c3ccc(CCN4C5CCC4COC5)cc3)c2=O)c1
InChIInChI=1S/C29H36N4O4/c1-20(2)15-26(34)17-28-30-33(29(35)32(28)23-5-4-6-27(16-23)36-3)22-9-7-21(8-10-22)13-14-31-24-11-12-25(31)19-37-18-24/h4-10,16,20,24-25H,11-15,17-19H2,1-3H3
InChIKeySARLDVVQQKDUOX-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.60
Rot. Bonds10

About 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

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 (PubChem CID 146813823) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID146813823
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name4-(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
SMILESCOc1cccc(-n2c(CC(=O)CC(C)C)nn(-c3ccc(CCN4C5CCC4COC5)cc3)c2=O)c1
InChIInChI=1S/C29H36N4O4/c1-20(2)15-26(34)17-28-30-33(29(35)32(28)23-5-4-6-27(16-23)36-3)22-9-7-21(8-10-22)13-14-31-24-11-12-25(31)19-37-18-24/h4-10,16,20,24-25H,11-15,17-19H2,1-3H3
InChIKeySARLDVVQQKDUOX-UHFFFAOYSA-N
XLogP3.60
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581452
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-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one
CID 159563805
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 95985961
8-[2-(4-methoxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768377
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-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
CID 125457269
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-n2c(CC(=O)CC(C)C)nn(-c3ccc(CCN4C5CCC4COC5)cc3)c2=O)c1.
What is the InChIKey of 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?
The InChIKey is SARLDVVQQKDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-20(2)15-26(34)17-28-30-33(29(35)32(28)23-5-4-6-27(16-23)36-3)22-9-7-21(8-10-22)13-14-31-24-11-12-25(31)19-37-18-24/h4-10,16,20,24-25H,11-15,17-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 504.63 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146813823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).