[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone

C18H25N5O — CID 25374522

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2cn(CCCc3ccccc3)nn2)C1
InChIInChI=1S/C18H25N5O/c1-21(2)16-10-12-22(13-16)18(24)17-14-23(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m0/s1
InChIKeyYGQXAAAHYISVBF-INIZCTEOSA-N
MW327.43 g/mol
LogP1.69
Rot. Bonds6

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone (PubChem CID 25374522) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
PubChem CID25374522
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2cn(CCCc3ccccc3)nn2)C1
InChIInChI=1S/C18H25N5O/c1-21(2)16-10-12-22(13-16)18(24)17-14-23(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m0/s1
InChIKeyYGQXAAAHYISVBF-INIZCTEOSA-N
XLogP1.69
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
(4-phenylmethoxypiperidin-1-yl)-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25373504
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45218231
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42454113
(1-benzyltriazol-4-yl)-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 71931378
[3-(methoxymethyl)piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45176076
N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(3-phenylpropyl)triazole-4-carboxamide
CID 42190712
3-ethyl-4-[1-(3-phenylpropyl)triazole-4-carbonyl]piperazin-2-one
CID 45241729
[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42239902
[4-(dimethylamino)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 110471518

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone (CID 25374522) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2cn(CCCc3ccccc3)nn2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The InChIKey is YGQXAAAHYISVBF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O/c1-21(2)16-10-12-22(13-16)18(24)17-14-23(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone has a molecular weight of 327.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone is sourced from PubChem (CID 25374522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).