methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C25H27N5O3 — CID 58447725

IUPACmethyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)nc2)CC1
InChIInChI=1S/C25H27N5O3/c1-18-15-21(9-10-26-18)20-5-3-19(4-6-20)16-24(31)28-23-8-7-22(17-27-23)29-11-13-30(14-12-29)25(32)33-2/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,28,31)
InChIKeyWWKOQBIJJONXMW-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58447725) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58447725
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namemethyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)nc2)CC1
InChIInChI=1S/C25H27N5O3/c1-18-15-21(9-10-26-18)20-5-3-19(4-6-20)16-24(31)28-23-8-7-22(17-27-23)29-11-13-30(14-12-29)25(32)33-2/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,28,31)
InChIKeyWWKOQBIJJONXMW-UHFFFAOYSA-N
XLogP3.52
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58447725) is methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)nc2)CC1.
What is the InChIKey of methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WWKOQBIJJONXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-15-21(9-10-26-18)20-5-3-19(4-6-20)16-24(31)28-23-8-7-22(17-27-23)29-11-13-30(14-12-29)25(32)33-2/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,28,31).
What are the key properties of methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58447725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).