5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C28H34N4O2 — CID 171086306

IUPAC5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCOc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(C3C[C@H]4CC[C@@H](C3)N4)ccc2C)c1
InChIInChI=1S/C28H34N4O2/c1-17-5-6-19(22-10-24-7-8-25(11-22)31-24)14-27(17)28(33)30-18(2)20-9-21(13-26(12-20)34-4)23-15-29-32(3)16-23/h5-6,9,12-16,18,22,24-25,31H,7-8,10-11H2,1-4H3,(H,30,33)/t18-,22?,24-,25+/m1/s1
InChIKeyIBUWXNVIHCCLOM-LVBHBRAASA-N
MW458.61 g/mol
LogP4.89
Rot. Bonds6

About 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 171086306) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
PubChem CID171086306
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCOc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(C3C[C@H]4CC[C@@H](C3)N4)ccc2C)c1
InChIInChI=1S/C28H34N4O2/c1-17-5-6-19(22-10-24-7-8-25(11-22)31-24)14-27(17)28(33)30-18(2)20-9-21(13-26(12-20)34-4)23-15-29-32(3)16-23/h5-6,9,12-16,18,22,24-25,31H,7-8,10-11H2,1-4H3,(H,30,33)/t18-,22?,24-,25+/m1/s1
InChIKeyIBUWXNVIHCCLOM-LVBHBRAASA-N
XLogP4.89
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 171085962
5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283675
5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086354
5-[2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086403
N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
CID 171086258
5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086405
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
CID 171086157
N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116104
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086123
5-(5-ethyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)-N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide;N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[4-(oxetan-3-ylmethyl)piperazin-1-yl]benzamide
CID 171086368
N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 171086253

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 171086306) is 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is COc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(C3C[C@H]4CC[C@@H](C3)N4)ccc2C)c1.
What is the InChIKey of 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The InChIKey is IBUWXNVIHCCLOM-LVBHBRAASA-N. The full InChI is InChI=1S/C28H34N4O2/c1-17-5-6-19(22-10-24-7-8-25(11-22)31-24)14-27(17)28(33)30-18(2)20-9-21(13-26(12-20)34-4)23-15-29-32(3)16-23/h5-6,9,12-16,18,22,24-25,31H,7-8,10-11H2,1-4H3,(H,30,33)/t18-,22?,24-,25+/m1/s1.
What are the key properties of 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 458.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 171086306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).