[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone

C26H39N5O3 — CID 58415171

IUPAC[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
SMILESCc1cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)ccc1C(=O)N1CCC[C@H]1CN
InChIInChI=1S/C26H39N5O3/c1-18(2)24-28-26(34-29-24)30-13-10-20(11-14-30)6-5-15-33-22-8-9-23(19(3)16-22)25(32)31-12-4-7-21(31)17-27/h8-9,16,18,20-21H,4-7,10-15,17,27H2,1-3H3/t21-/m0/s1
InChIKeyWMGFYBVWYMXYHQ-NRFANRHFSA-N
MW469.63 g/mol
LogP4.14
Rot. Bonds9

About [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone (PubChem CID 58415171) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
PubChem CID58415171
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
SMILESCc1cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)ccc1C(=O)N1CCC[C@H]1CN
InChIInChI=1S/C26H39N5O3/c1-18(2)24-28-26(34-29-24)30-13-10-20(11-14-30)6-5-15-33-22-8-9-23(19(3)16-22)25(32)31-12-4-7-21(31)17-27/h8-9,16,18,20-21H,4-7,10-15,17,27H2,1-3H3/t21-/m0/s1
InChIKeyWMGFYBVWYMXYHQ-NRFANRHFSA-N
XLogP4.14
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone with MolForge

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 67388871
2-methyl-N-oxo-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 88854142
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319674
[(2E)-2-(aminomethylidene)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 143923627
N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319567
2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
CID 24986467
CID 87664540
CID 87664540
(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
CID 25222017
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
methyl 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 143923614
N-(2-hydroxyethyl)-2,6-dimethyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 44609490

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone (CID 58415171) is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone is Cc1cc(OCCCC2CCN(c3nc(C(C)C)no3)CC2)ccc1C(=O)N1CCC[C@H]1CN.
What is the InChIKey of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
The InChIKey is WMGFYBVWYMXYHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-18(2)24-28-26(34-29-24)30-13-10-20(11-14-30)6-5-15-33-22-8-9-23(19(3)16-22)25(32)31-12-4-7-21(31)17-27/h8-9,16,18,20-21H,4-7,10-15,17,27H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone has a molecular weight of 469.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone is sourced from PubChem (CID 58415171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).