(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate

C22H28N4O3 — CID 149140676

IUPAC(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3C)[C@H](C)C2)c1C
InChIInChI=1S/C22H28N4O3/c1-14-6-5-7-18(16(14)3)13-25-8-9-26(15(2)12-25)22(28)29-20-11-24-10-19(17(20)4)21(23)27/h5-7,10-11,15H,8-9,12-13H2,1-4H3,(H2,23,27)/t15-/m1/s1
InChIKeyRHRUUMJCHKDRDX-OAHLLOKOSA-N
MW396.49 g/mol
LogP2.81
Rot. Bonds4

About (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate

(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 149140676) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID149140676
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3C)[C@H](C)C2)c1C
InChIInChI=1S/C22H28N4O3/c1-14-6-5-7-18(16(14)3)13-25-8-9-26(15(2)12-25)22(28)29-20-11-24-10-19(17(20)4)21(23)27/h5-7,10-11,15H,8-9,12-13H2,1-4H3,(H2,23,27)/t15-/m1/s1
InChIKeyRHRUUMJCHKDRDX-OAHLLOKOSA-N
XLogP2.81
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 142430058
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 58919233
methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 90796328
(3R)-1-[(2,3-dimethylphenyl)methyl]-3-methylpiperazine
CID 96906172
benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 122435525
(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320786
(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320772
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 87614140
(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 67526452
(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 139318703

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 149140676) is (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate is Cc1cccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3C)[C@H](C)C2)c1C.
What is the InChIKey of (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RHRUUMJCHKDRDX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-6-5-7-18(16(14)3)13-25-8-9-26(15(2)12-25)22(28)29-20-11-24-10-19(17(20)4)21(23)27/h5-7,10-11,15H,8-9,12-13H2,1-4H3,(H2,23,27)/t15-/m1/s1.
What are the key properties of (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 149140676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).