methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C21H27N5O3 — CID 91079252

About methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 91079252) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 91079252
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C)[C@H](Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)C1
• InChI: InChI=1S/C21H27N5O3/c1-15-7-8-18(13-22-15)24-20(27)23-17-6-4-5-16(11-17)12-19-14-26(21(28)29-3)10-9-25(19)2/h4-8,11,13,19H,9-10,12,14H2,1-3H3,(H2,23,24,27)/t19-/m1/s1
• InChIKey: QISYTIAIOSTDRQ-LJQANCHMSA-N
• XLogP: 2.96
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 91079252) is methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(C)[C@H](Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)C1.

What is the InChIKey of methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is QISYTIAIOSTDRQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15-7-8-18(13-22-15)24-20(27)23-17-6-4-5-16(11-17)12-19-14-26(21(28)29-3)10-9-25(19)2/h4-8,11,13,19H,9-10,12,14H2,1-3H3,(H2,23,24,27)/t19-/m1/s1.

What are the key properties of methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?

methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).