5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C26H31N5O2 — CID 172511842

IUPAC5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CC4(CNC4)C3)ccc2C)cc1-c1cnn(C)c1
InChIInChI=1S/C26H31N5O2/c1-17-5-7-21(31-15-26(16-31)13-27-14-26)10-22(17)25(32)29-18(2)19-6-8-24(33-4)23(9-19)20-11-28-30(3)12-20/h5-12,18,27H,13-16H2,1-4H3,(H,29,32)/t18-/m1/s1
InChIKeyJPNFRQXAMRJEMY-GOSISDBHSA-N
MW445.57 g/mol
LogP3.30
Rot. Bonds6

About 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 172511842) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
PubChem CID172511842
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CC4(CNC4)C3)ccc2C)cc1-c1cnn(C)c1
InChIInChI=1S/C26H31N5O2/c1-17-5-7-21(31-15-26(16-31)13-27-14-26)10-22(17)25(32)29-18(2)19-6-8-24(33-4)23(9-19)20-11-28-30(3)12-20/h5-12,18,27H,13-16H2,1-4H3,(H,29,32)/t18-/m1/s1
InChIKeyJPNFRQXAMRJEMY-GOSISDBHSA-N
XLogP3.30
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-piperazin-1-ylbenzamide
CID 165115872
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)-4-phenylmethoxyphenyl]ethyl]benzamide
CID 165115941
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
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165115886
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-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397
N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116104
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-[(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
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086123

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 172511842) is 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is COc1ccc([C@@H](C)NC(=O)c2cc(N3CC4(CNC4)C3)ccc2C)cc1-c1cnn(C)c1.
What is the InChIKey of 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
The InChIKey is JPNFRQXAMRJEMY-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17-5-7-21(31-15-26(16-31)13-27-14-26)10-22(17)25(32)29-18(2)19-6-8-24(33-4)23(9-19)20-11-28-30(3)12-20/h5-12,18,27H,13-16H2,1-4H3,(H,29,32)/t18-/m1/s1.
What are the key properties of 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?
5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 445.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diazaspiro[3.3]heptan-2-yl)-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 172511842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).