N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide

C27H33N3O — CID 159775052

IUPACN-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide
SMILESCCc1cccc([C@@H](CN2CCCC2)NC(=O)C2(c3ccc4c(c3)C(C)=NC4)CC2)c1
InChIInChI=1S/C27H33N3O/c1-3-20-7-6-8-21(15-20)25(18-30-13-4-5-14-30)29-26(31)27(11-12-27)23-10-9-22-17-28-19(2)24(22)16-23/h6-10,15-16,25H,3-5,11-14,17-18H2,1-2H3,(H,29,31)/t25-/m1/s1
InChIKeyDWRBMGMCAXFONS-RUZDIDTESA-N
MW415.58 g/mol
LogP4.56
Rot. Bonds7

About N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide

N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide (PubChem CID 159775052) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide
PubChem CID159775052
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC NameN-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide
SMILESCCc1cccc([C@@H](CN2CCCC2)NC(=O)C2(c3ccc4c(c3)C(C)=NC4)CC2)c1
InChIInChI=1S/C27H33N3O/c1-3-20-7-6-8-21(15-20)25(18-30-13-4-5-14-30)29-26(31)27(11-12-27)23-10-9-22-17-28-19(2)24(22)16-23/h6-10,15-16,25H,3-5,11-14,17-18H2,1-2H3,(H,29,31)/t25-/m1/s1
InChIKeyDWRBMGMCAXFONS-RUZDIDTESA-N
XLogP4.56
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 138494393
N-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]-2-cyclopropylacetamide
CID 140214670
(3S)-6-(2,3-difluorophenyl)-3-methyl-N-(2-piperidin-1-ylethyl)-3H-isoindole-1-carboxamide
CID 144929091
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 145446652
N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
CID 163472973
N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-isoindol-5-yl)benzamide
CID 163782625
1-(4-fluorophenyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56214569
2-(2,5-dimethylphenyl)-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 118782649
2-(2,5-dimethylphenyl)-N-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 125164930
2-(2,5-dimethylphenyl)-N-[(2S)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 125164934
N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
CID 163847543
N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide
CID 164030300

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide (CID 159775052) is N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide is CCc1cccc([C@@H](CN2CCCC2)NC(=O)C2(c3ccc4c(c3)C(C)=NC4)CC2)c1.
What is the InChIKey of N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is DWRBMGMCAXFONS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N3O/c1-3-20-7-6-8-21(15-20)25(18-30-13-4-5-14-30)29-26(31)27(11-12-27)23-10-9-22-17-28-19(2)24(22)16-23/h6-10,15-16,25H,3-5,11-14,17-18H2,1-2H3,(H,29,31)/t25-/m1/s1.
What are the key properties of N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide?
N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-ethylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-methyl-1H-isoindol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159775052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).