5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide

C30H39N5O2 — CID 165115968

IUPAC5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
SMILESCOc1cc(-c2cn(C)nc2C)cc([C@@H](C)NC(=O)c2cc(N3CCN(CC4CC4)CC3)ccc2C)c1
InChIInChI=1S/C30H39N5O2/c1-20-6-9-26(35-12-10-34(11-13-35)18-23-7-8-23)17-28(20)30(36)31-21(2)24-14-25(16-27(15-24)37-5)29-19-33(4)32-22(29)3/h6,9,14-17,19,21,23H,7-8,10-13,18H2,1-5H3,(H,31,36)/t21-/m1/s1
InChIKeyOSBRORCCGPCVPU-OAQYLSRUSA-N
MW501.68 g/mol
LogP4.74
Rot. Bonds8

About 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide

5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide (PubChem CID 165115968) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
PubChem CID165115968
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
SMILESCOc1cc(-c2cn(C)nc2C)cc([C@@H](C)NC(=O)c2cc(N3CCN(CC4CC4)CC3)ccc2C)c1
InChIInChI=1S/C30H39N5O2/c1-20-6-9-26(35-12-10-34(11-13-35)18-23-7-8-23)17-28(20)30(36)31-21(2)24-14-25(16-27(15-24)37-5)29-19-33(4)32-22(29)3/h6,9,14-17,19,21,23H,7-8,10-13,18H2,1-5H3,(H,31,36)/t21-/m1/s1
InChIKeyOSBRORCCGPCVPU-OAQYLSRUSA-N
XLogP4.74
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane
CID 171086229
N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide
CID 165116153
N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165115936
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-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
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-[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
ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086537
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-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 171086253
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide (CID 165115968) is 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide is COc1cc(-c2cn(C)nc2C)cc([C@@H](C)NC(=O)c2cc(N3CCN(CC4CC4)CC3)ccc2C)c1.
What is the InChIKey of 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide?
The InChIKey is OSBRORCCGPCVPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-20-6-9-26(35-12-10-34(11-13-35)18-23-7-8-23)17-28(20)30(36)31-21(2)24-14-25(16-27(15-24)37-5)29-19-33(4)32-22(29)3/h6,9,14-17,19,21,23H,7-8,10-13,18H2,1-5H3,(H,31,36)/t21-/m1/s1.
What are the key properties of 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide?
5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide has a molecular weight of 501.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 165115968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).