propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C27H32N6O3 — CID 58447666

IUPACpropan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ncc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)C)CC4)cn3)cc2C)ccn1
InChIInChI=1S/C27H32N6O3/c1-18(2)36-27(35)33-11-9-32(10-12-33)23-5-6-24(29-17-23)31-25(34)15-21-13-19(3)26(30-16-21)22-7-8-28-20(4)14-22/h5-8,13-14,16-18H,9-12,15H2,1-4H3,(H,29,31,34)
InChIKeyANCWYUGTGLTLNH-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.00
Rot. Bonds6

About propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58447666) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58447666
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Namepropan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ncc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)C)CC4)cn3)cc2C)ccn1
InChIInChI=1S/C27H32N6O3/c1-18(2)36-27(35)33-11-9-32(10-12-33)23-5-6-24(29-17-23)31-25(34)15-21-13-19(3)26(30-16-21)22-7-8-28-20(4)14-22/h5-8,13-14,16-18H,9-12,15H2,1-4H3,(H,29,31,34)
InChIKeyANCWYUGTGLTLNH-UHFFFAOYSA-N
XLogP4.00
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58447666) is propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(-c2ncc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)C)CC4)cn3)cc2C)ccn1.
What is the InChIKey of propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ANCWYUGTGLTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-18(2)36-27(35)33-11-9-32(10-12-33)23-5-6-24(29-17-23)31-25(34)15-21-13-19(3)26(30-16-21)22-7-8-28-20(4)14-22/h5-8,13-14,16-18H,9-12,15H2,1-4H3,(H,29,31,34).
What are the key properties of propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58447666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).