methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate

C22H34N4O3 — CID 73295858

IUPACmethyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCCC(=O)Nc1cnc(N2CCC(NC3CCCCC3)CC2)c(C(=O)OC)c1
InChIInChI=1S/C22H34N4O3/c1-3-7-20(27)25-18-14-19(22(28)29-2)21(23-15-18)26-12-10-17(11-13-26)24-16-8-5-4-6-9-16/h14-17,24H,3-13H2,1-2H3,(H,25,27)
InChIKeyUAMAEHXHDGMPPG-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.50
Rot. Bonds7

About methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate

methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 73295858) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID73295858
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Namemethyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCCC(=O)Nc1cnc(N2CCC(NC3CCCCC3)CC2)c(C(=O)OC)c1
InChIInChI=1S/C22H34N4O3/c1-3-7-20(27)25-18-14-19(22(28)29-2)21(23-15-18)26-12-10-17(11-13-26)24-16-8-5-4-6-9-16/h14-17,24H,3-13H2,1-2H3,(H,25,27)
InChIKeyUAMAEHXHDGMPPG-UHFFFAOYSA-N
XLogP3.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate (CID 73295858) is methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate is CCCC(=O)Nc1cnc(N2CCC(NC3CCCCC3)CC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is UAMAEHXHDGMPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-7-20(27)25-18-14-19(22(28)29-2)21(23-15-18)26-12-10-17(11-13-26)24-16-8-5-4-6-9-16/h14-17,24H,3-13H2,1-2H3,(H,25,27).
What are the key properties of methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butanoylamino)-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 73295858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).