[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride

C20H33ClN4O3 — CID 120936665

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(OCC3CCCCO3)CC2)cn1
InChIInChI=1S/C20H32N4O3.ClH/c1-23-13-15(10-22-23)18-11-21-12-19(18)20(25)24-7-5-16(6-8-24)27-14-17-4-2-3-9-26-17;/h10,13,16-19,21H,2-9,11-12,14H2,1H3;1H/t17?,18-,19+;/m1./s1
InChIKeyVXZXXNFXRWTSNI-SBXJSTPUSA-N
MW412.96 g/mol
LogP1.72
Rot. Bonds5

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120936665) has the molecular formula C20H33ClN4O3 and a molecular weight of 412.96 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride
PubChem CID120936665
Molecular FormulaC20H33ClN4O3
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(OCC3CCCCO3)CC2)cn1
InChIInChI=1S/C20H32N4O3.ClH/c1-23-13-15(10-22-23)18-11-21-12-19(18)20(25)24-7-5-16(6-8-24)27-14-17-4-2-3-9-26-17;/h10,13,16-19,21H,2-9,11-12,14H2,1H3;1H/t17?,18-,19+;/m1./s1
InChIKeyVXZXXNFXRWTSNI-SBXJSTPUSA-N
XLogP1.72
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933566
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
[(3S)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933550
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922716
[(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
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120940658
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride (CID 120936665) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(OCC3CCCCO3)CC2)cn1.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is VXZXXNFXRWTSNI-SBXJSTPUSA-N. The full InChI is InChI=1S/C20H32N4O3.ClH/c1-23-13-15(10-22-23)18-11-21-12-19(18)20(25)24-7-5-16(6-8-24)27-14-17-4-2-3-9-26-17;/h10,13,16-19,21H,2-9,11-12,14H2,1H3;1H/t17?,18-,19+;/m1./s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120936665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).