5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride

C21H29Cl2N5O2 — CID 120747661

IUPAC5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride
SMILESCN1C(=O)CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C21H27N5O2.2ClH/c1-24-11-15(10-23-24)20-16(8-9-19(27)25(20)2)21(28)26-12-17(18(22)13-26)14-6-4-3-5-7-14;;/h3-7,10-11,16-18,20H,8-9,12-13,22H2,1-2H3;2*1H/t16?,17-,18+,20?;;/m0../s1
InChIKeyLMHZCNHEOYJAHP-KTSZKMJYSA-N
MW454.40 g/mol
LogP2.13
Rot. Bonds3

About 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride

5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride (PubChem CID 120747661) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride
PubChem CID120747661
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC Name5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride
SMILESCN1C(=O)CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C21H27N5O2.2ClH/c1-24-11-15(10-23-24)20-16(8-9-19(27)25(20)2)21(28)26-12-17(18(22)13-26)14-6-4-3-5-7-14;;/h3-7,10-11,16-18,20H,8-9,12-13,22H2,1-2H3;2*1H/t16?,17-,18+,20?;;/m0../s1
InChIKeyLMHZCNHEOYJAHP-KTSZKMJYSA-N
XLogP2.13
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperidine-1-carbonyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136526026
(5S,6R)-1-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 124620457
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
CID 120749504
1-methyl-5-(4-methylpiperidine-1-carbonyl)-6-phenylpiperidin-2-one
CID 56730517
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-6-phenylpiperidin-2-one
CID 119485273
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid
CID 120701552
(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 124840117
(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 119237864
1-methyl-5-[3-(methylamino)piperidine-1-carbonyl]-6-phenylpiperidin-2-one;hydrochloride
CID 119490707
(2R)-2-[methyl-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125134220
4-[methyl-[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]butanoic acid
CID 119172685

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride?
The IUPAC name of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride (CID 120747661) is 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride.
What is the SMILES notation for 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride?
The canonical SMILES for 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride is CN1C(=O)CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1c1cnn(C)c1.Cl.Cl.
What is the InChIKey of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride?
The InChIKey is LMHZCNHEOYJAHP-KTSZKMJYSA-N. The full InChI is InChI=1S/C21H27N5O2.2ClH/c1-24-11-15(10-23-24)20-16(8-9-19(27)25(20)2)21(28)26-12-17(18(22)13-26)14-6-4-3-5-7-14;;/h3-7,10-11,16-18,20H,8-9,12-13,22H2,1-2H3;2*1H/t16?,17-,18+,20?;;/m0../s1.
What are the key properties of 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride?
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;dihydrochloride is sourced from PubChem (CID 120747661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).