[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone

C17H26N4O2 — CID 131683439

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)C2[C@H]3COC[C@@H]23)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H26N4O2/c1-19(2)14-4-5-21(15(14)6-11-7-18-20(3)8-11)17(22)16-12-9-23-10-13(12)16/h7-8,12-16H,4-6,9-10H2,1-3H3/t12-,13+,14-,15+,16?/m1/s1
InChIKeyZZHKRCNHKOOAKG-AFLMIKJESA-N
MW318.42 g/mol
LogP0.39
Rot. Bonds4

About [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 131683439) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
PubChem CID131683439
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)C2[C@H]3COC[C@@H]23)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H26N4O2/c1-19(2)14-4-5-21(15(14)6-11-7-18-20(3)8-11)17(22)16-12-9-23-10-13(12)16/h7-8,12-16H,4-6,9-10H2,1-3H3/t12-,13+,14-,15+,16?/m1/s1
InChIKeyZZHKRCNHKOOAKG-AFLMIKJESA-N
XLogP0.39
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-1-(furan-3-ylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97384331
[(2R,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 134690016
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 97470960
(1-methylpyrazol-4-yl)-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
CID 130763997
3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 97470959
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023561
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 131689990
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97392131
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 97470905
1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131689960

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone (CID 131683439) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone is CN(C)[C@@H]1CCN(C(=O)C2[C@H]3COC[C@@H]23)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The InChIKey is ZZHKRCNHKOOAKG-AFLMIKJESA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19(2)14-4-5-21(15(14)6-11-7-18-20(3)8-11)17(22)16-12-9-23-10-13(12)16/h7-8,12-16H,4-6,9-10H2,1-3H3/t12-,13+,14-,15+,16?/m1/s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 318.42 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 131683439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).