N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C27H35N5O2 — CID 165115936

IUPACN-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(-c2cnn(C)c2C)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1
InChIInChI=1S/C27H35N5O2/c1-18-7-8-23(32-11-9-30(4)10-12-32)16-25(18)27(33)29-19(2)21-13-22(15-24(14-21)34-6)26-17-28-31(5)20(26)3/h7-8,13-17,19H,9-12H2,1-6H3,(H,29,33)/t19-/m1/s1
InChIKeyOOFIEXHEYOYBNT-LJQANCHMSA-N
MW461.61 g/mol
LogP3.96
Rot. Bonds6

About N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 165115936) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
PubChem CID165115936
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(-c2cnn(C)c2C)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1
InChIInChI=1S/C27H35N5O2/c1-18-7-8-23(32-11-9-30(4)10-12-32)16-25(18)27(33)29-19(2)21-13-22(15-24(14-21)34-6)26-17-28-31(5)20(26)3/h7-8,13-17,19H,9-12H2,1-6H3,(H,29,33)/t19-/m1/s1
InChIKeyOOFIEXHEYOYBNT-LJQANCHMSA-N
XLogP3.96
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
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-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
CID 165115968
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-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116022
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide
CID 172511898
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165115886
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
N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
CID 171086258
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-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-piperazin-1-ylbenzamide
CID 165115872

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 165115936) is N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is COc1cc(-c2cnn(C)c2C)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1.
What is the InChIKey of N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is OOFIEXHEYOYBNT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-18-7-8-23(32-11-9-30(4)10-12-32)16-25(18)27(33)29-19(2)21-13-22(15-24(14-21)34-6)26-17-28-31(5)20(26)3/h7-8,13-17,19H,9-12H2,1-6H3,(H,29,33)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 461.61 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 165115936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).