[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

C17H31Cl2N5O — CID 120939318

IUPAC[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCN(C)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5O.2ClH/c1-20(2)11-13-4-6-22(7-5-13)17(23)16-10-18-9-15(16)14-8-19-21(3)12-14;;/h8,12-13,15-16,18H,4-7,9-11H2,1-3H3;2*1H/t15-,16+;;/m1../s1
InChIKeyOOBJJUJHNQYBPA-AFMFUHLNSA-N
MW392.38 g/mol
LogP1.37
Rot. Bonds4

About [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120939318) has the molecular formula C17H31Cl2N5O and a molecular weight of 392.38 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120939318
Molecular FormulaC17H31Cl2N5O
Molecular Weight392.38 g/mol
Exact Mass391.19
IUPAC Name[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCN(C)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5O.2ClH/c1-20(2)11-13-4-6-22(7-5-13)17(23)16-10-18-9-15(16)14-8-19-21(3)12-14;;/h8,12-13,15-16,18H,4-7,9-11H2,1-3H3;2*1H/t15-,16+;;/m1../s1
InChIKeyOOBJJUJHNQYBPA-AFMFUHLNSA-N
XLogP1.37
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120942582
[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120942418
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[4-(4-ethylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120925190

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120939318) is [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is CN(C)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.Cl.
What is the InChIKey of [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is OOBJJUJHNQYBPA-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H29N5O.2ClH/c1-20(2)11-13-4-6-22(7-5-13)17(23)16-10-18-9-15(16)14-8-19-21(3)12-14;;/h8,12-13,15-16,18H,4-7,9-11H2,1-3H3;2*1H/t15-,16+;;/m1../s1.
What are the key properties of [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 392.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120939318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).