3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

C20H26N4O2 — CID 164628412

IUPAC3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCOc1cncc(CCC(=O)N2CCN(Cc3ccccn3)C[C@@H]2C)c1
InChIInChI=1S/C20H26N4O2/c1-16-14-23(15-18-5-3-4-8-22-18)9-10-24(16)20(25)7-6-17-11-19(26-2)13-21-12-17/h3-5,8,11-13,16H,6-7,9-10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyDTJVNMDLWYXACF-INIZCTEOSA-N
MW354.45 g/mol
LogP2.15
Rot. Bonds6

About 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 164628412) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID164628412
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCOc1cncc(CCC(=O)N2CCN(Cc3ccccn3)C[C@@H]2C)c1
InChIInChI=1S/C20H26N4O2/c1-16-14-23(15-18-5-3-4-8-22-18)9-10-24(16)20(25)7-6-17-11-19(26-2)13-21-12-17/h3-5,8,11-13,16H,6-7,9-10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyDTJVNMDLWYXACF-INIZCTEOSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 164628412) is 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is COc1cncc(CCC(=O)N2CCN(Cc3ccccn3)C[C@@H]2C)c1.
What is the InChIKey of 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is DTJVNMDLWYXACF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-16-14-23(15-18-5-3-4-8-22-18)9-10-24(16)20(25)7-6-17-11-19(26-2)13-21-12-17/h3-5,8,11-13,16H,6-7,9-10,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-3-pyridinyl)-1-[(2S)-2-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 164628412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).