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

C26H29N5O3 — CID 58447749

IUPACmethyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C)c3)nc2)CC1
InChIInChI=1S/C26H29N5O3/c1-18-14-20(4-6-23(18)21-8-9-27-19(2)15-21)16-25(32)29-24-7-5-22(17-28-24)30-10-12-31(13-11-30)26(33)34-3/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,28,29,32)
InChIKeyZXWUREFCFZGHJJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.83
Rot. Bonds5

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

methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58447749) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58447749
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namemethyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C)c3)nc2)CC1
InChIInChI=1S/C26H29N5O3/c1-18-14-20(4-6-23(18)21-8-9-27-19(2)15-21)16-25(32)29-24-7-5-22(17-28-24)30-10-12-31(13-11-30)26(33)34-3/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,28,29,32)
InChIKeyZXWUREFCFZGHJJ-UHFFFAOYSA-N
XLogP3.83
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.83
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-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58447749) is methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C)c3)nc2)CC1.
What is the InChIKey of methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZXWUREFCFZGHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18-14-20(4-6-23(18)21-8-9-27-19(2)15-21)16-25(32)29-24-7-5-22(17-28-24)30-10-12-31(13-11-30)26(33)34-3/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,28,29,32).
What are the key properties of methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
methyl 4-[6-[[2-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.83, 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-[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58447749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).