N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

C25H35N3O3 — CID 92596472

IUPACN-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCn2nc(C)c(C)c2C)cc1OC
InChIInChI=1S/C25H35N3O3/c1-15-16(2)27-28(17(15)3)13-12-23(29)26-25-20-9-7-6-8-19(20)24(25)18-10-11-21(30-4)22(14-18)31-5/h10-11,14,19-20,24-25H,6-9,12-13H2,1-5H3,(H,26,29)/t19-,20+,24-,25-/m0/s1
InChIKeyIOYHCPVEUGXEHR-IKVMQTKTSA-N
MW425.57 g/mol
LogP4.30
Rot. Bonds7

About N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (PubChem CID 92596472) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
PubChem CID92596472
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCn2nc(C)c(C)c2C)cc1OC
InChIInChI=1S/C25H35N3O3/c1-15-16(2)27-28(17(15)3)13-12-23(29)26-25-20-9-7-6-8-19(20)24(25)18-10-11-21(30-4)22(14-18)31-5/h10-11,14,19-20,24-25H,6-9,12-13H2,1-5H3,(H,26,29)/t19-,20+,24-,25-/m0/s1
InChIKeyIOYHCPVEUGXEHR-IKVMQTKTSA-N
XLogP4.30
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide with MolForge

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Related Compounds

N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 110216223
N-[(1R,5R,6R,7R)-7-phenyl-6-bicyclo[3.2.0]heptanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 126417205
N-[(7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 46955906
N-[(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-6-methylpyridine-3-carboxamide
CID 92558886
N-[(1R,5R,6S,7S)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 133267455
N-[(7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-morpholin-4-ylpropanamide
CID 110216257
(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine
CID 92598133
N-[(3R)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 96571195
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 92596564
N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-3-[3,5-dimethyl-4-(2-methylprop-2-enyl)pyrazol-1-yl]propanamide
CID 125433046
N-[(1R,5R,6R,7R)-7-phenyl-6-bicyclo[3.2.0]heptanyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 126417156
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
CID 69492937

Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (CID 92596472) is N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCn2nc(C)c(C)c2C)cc1OC.
What is the InChIKey of N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The InChIKey is IOYHCPVEUGXEHR-IKVMQTKTSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-15-16(2)27-28(17(15)3)13-12-23(29)26-25-20-9-7-6-8-19(20)24(25)18-10-11-21(30-4)22(14-18)31-5/h10-11,14,19-20,24-25H,6-9,12-13H2,1-5H3,(H,26,29)/t19-,20+,24-,25-/m0/s1.
What are the key properties of N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide has a molecular weight of 425.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 92596472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).