[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

C18H28Cl2N6O2 — CID 120942831

IUPAC[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCOC(C)(c3cnn(C)c3)C2)cn1
InChIInChI=1S/C18H26N6O2.2ClH/c1-18(14-7-21-23(3)11-14)12-24(4-5-26-18)17(25)16-9-19-8-15(16)13-6-20-22(2)10-13;;/h6-7,10-11,15-16,19H,4-5,8-9,12H2,1-3H3;2*1H/t15-,16+,18?;;/m1../s1
InChIKeyBBQUUEHTHASLKM-NHJXRQMHSA-N
MW431.37 g/mol
LogP1.07
Rot. Bonds3

About [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120942831) has the molecular formula C18H28Cl2N6O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120942831
Molecular FormulaC18H28Cl2N6O2
Molecular Weight431.37 g/mol
Exact Mass430.17
IUPAC Name[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCOC(C)(c3cnn(C)c3)C2)cn1
InChIInChI=1S/C18H26N6O2.2ClH/c1-18(14-7-21-23(3)11-14)12-24(4-5-26-18)17(25)16-9-19-8-15(16)13-6-20-22(2)10-13;;/h6-7,10-11,15-16,19H,4-5,8-9,12H2,1-3H3;2*1H/t15-,16+,18?;;/m1../s1
InChIKeyBBQUUEHTHASLKM-NHJXRQMHSA-N
XLogP1.07
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(2,2-dimethylmorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120925513
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(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]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 120935611
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120940658
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 120920826
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
CID 120930846

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120942831) is [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCOC(C)(c3cnn(C)c3)C2)cn1.
What is the InChIKey of [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is BBQUUEHTHASLKM-NHJXRQMHSA-N. The full InChI is InChI=1S/C18H26N6O2.2ClH/c1-18(14-7-21-23(3)11-14)12-24(4-5-26-18)17(25)16-9-19-8-15(16)13-6-20-22(2)10-13;;/h6-7,10-11,15-16,19H,4-5,8-9,12H2,1-3H3;2*1H/t15-,16+,18?;;/m1../s1.
What are the key properties of [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 431.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120942831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).