methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide

C42H48N6O6 — CID 158768592

IUPACmethyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide
SMILESCOC(=O)N1CCCC(CN(C(=O)c2ccco2)c2cccnc2)C1.O=C(c1ccco1)N(CC1CCCN(CCc2ccccc2)C1)c1cccnc1
InChIInChI=1S/C24H27N3O2.C18H21N3O4/c28-24(23-11-6-16-29-23)27(22-10-4-13-25-17-22)19-21-9-5-14-26(18-21)15-12-20-7-2-1-3-8-20;1-24-18(23)20-9-3-5-14(12-20)13-21(15-6-2-8-19-11-15)17(22)16-7-4-10-25-16/h1-4,6-8,10-11,13,16-17,21H,5,9,12,14-15,18-19H2;2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3
InChIKeyIPOPQQATSKMSRG-UHFFFAOYSA-N
MW732.88 g/mol
LogP7.08
Rot. Bonds11

About methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide

methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide (PubChem CID 158768592) has the molecular formula C42H48N6O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide.

Molecular Properties

Compound Namemethyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide
PubChem CID158768592
Molecular FormulaC42H48N6O6
Molecular Weight732.88 g/mol
Exact Mass732.36
IUPAC Namemethyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide
SMILESCOC(=O)N1CCCC(CN(C(=O)c2ccco2)c2cccnc2)C1.O=C(c1ccco1)N(CC1CCCN(CCc2ccccc2)C1)c1cccnc1
InChIInChI=1S/C24H27N3O2.C18H21N3O4/c28-24(23-11-6-16-29-23)27(22-10-4-13-25-17-22)19-21-9-5-14-26(18-21)15-12-20-7-2-1-3-8-20;1-24-18(23)20-9-3-5-14(12-20)13-21(15-6-2-8-19-11-15)17(22)16-7-4-10-25-16/h1-4,6-8,10-11,13,16-17,21H,5,9,12,14-15,18-19H2;2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3
InChIKeyIPOPQQATSKMSRG-UHFFFAOYSA-N
XLogP7.08
TPSA125.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide?
The IUPAC name of methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide (CID 158768592) is methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide.
What is the SMILES notation for methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide?
The canonical SMILES for methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide is COC(=O)N1CCCC(CN(C(=O)c2ccco2)c2cccnc2)C1.O=C(c1ccco1)N(CC1CCCN(CCc2ccccc2)C1)c1cccnc1.
What is the InChIKey of methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide?
The InChIKey is IPOPQQATSKMSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C18H21N3O4/c28-24(23-11-6-16-29-23)27(22-10-4-13-25-17-22)19-21-9-5-14-26(18-21)15-12-20-7-2-1-3-8-20;1-24-18(23)20-9-3-5-14(12-20)13-21(15-6-2-8-19-11-15)17(22)16-7-4-10-25-16/h1-4,6-8,10-11,13,16-17,21H,5,9,12,14-15,18-19H2;2,4,6-8,10-11,14H,3,5,9,12-13H2,1H3.
What are the key properties of methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide?
methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide has a molecular weight of 732.88 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[furan-2-carbonyl(pyridin-3-yl)amino]methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]-N-pyridin-3-ylfuran-2-carboxamide is sourced from PubChem (CID 158768592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).