[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate

C26H36N4O5 — CID 123976300

IUPAC[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate
SMILESNC(=O)C1(OC(=O)C2CCOCC2)CCC(CCN2CCN(c3nccc4occc34)CC2)CC1
InChIInChI=1S/C26H36N4O5/c27-25(32)26(35-24(31)20-5-16-33-17-6-20)8-1-19(2-9-26)4-11-29-12-14-30(15-13-29)23-21-7-18-34-22(21)3-10-28-23/h3,7,10,18-20H,1-2,4-6,8-9,11-17H2,(H2,27,32)
InChIKeyLFKGTSSMMPBIPR-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.72
Rot. Bonds7

About [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate

[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate (PubChem CID 123976300) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate
PubChem CID123976300
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Name[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate
SMILESNC(=O)C1(OC(=O)C2CCOCC2)CCC(CCN2CCN(c3nccc4occc34)CC2)CC1
InChIInChI=1S/C26H36N4O5/c27-25(32)26(35-24(31)20-5-16-33-17-6-20)8-1-19(2-9-26)4-11-29-12-14-30(15-13-29)23-21-7-18-34-22(21)3-10-28-23/h3,7,10,18-20H,1-2,4-6,8-9,11-17H2,(H2,27,32)
InChIKeyLFKGTSSMMPBIPR-UHFFFAOYSA-N
XLogP2.72
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-carbamoyl-4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl] 5-morpholin-4-ylpyrazine-2-carboxylate
CID 123421286
[1-carbamoyl-4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl] quinoline-4-carboxylate
CID 123298658
quinolin-4-yl N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]carbamate
CID 90309345
[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate
CID 91183725
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclohexanecarboxylate
CID 123821229
[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate
CID 90806821
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
CID 123388023
ethyl (3S)-1-furo[3,2-c]pyridin-4-ylpiperidine-3-carboxylate
CID 99636617
methyl 1-furo[3,2-c]pyridin-4-ylpyrrolidine-3-carboxylate
CID 103702822
N-[4-[2-[4-(6-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 67125808
1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(1-hydroxycyclobutyl)propan-2-one
CID 58045710
1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]pentan-2-one
CID 58045670

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate (CID 123976300) is [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate is NC(=O)C1(OC(=O)C2CCOCC2)CCC(CCN2CCN(c3nccc4occc34)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate?
The InChIKey is LFKGTSSMMPBIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5/c27-25(32)26(35-24(31)20-5-16-33-17-6-20)8-1-19(2-9-26)4-11-29-12-14-30(15-13-29)23-21-7-18-34-22(21)3-10-28-23/h3,7,10,18-20H,1-2,4-6,8-9,11-17H2,(H2,27,32).
What are the key properties of [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate?
[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate is sourced from PubChem (CID 123976300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).