N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide

C28H35N3O2 — CID 70675511

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cn1
InChIInChI=1S/C28H35N3O2/c1-20-6-9-23(18-29-20)28(32)30-24-10-7-21(8-11-24)12-15-31-16-13-22(14-17-31)26-19-33-27-5-3-2-4-25(26)27/h2-6,9,18-19,21-22,24H,7-8,10-17H2,1H3,(H,30,32)
InChIKeyZHXHPEMSGWDXAG-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.69
Rot. Bonds6

About N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide (PubChem CID 70675511) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide
PubChem CID70675511
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cn1
InChIInChI=1S/C28H35N3O2/c1-20-6-9-23(18-29-20)28(32)30-24-10-7-21(8-11-24)12-15-31-16-13-22(14-17-31)26-19-33-27-5-3-2-4-25(26)27/h2-6,9,18-19,21-22,24H,7-8,10-17H2,1H3,(H,30,32)
InChIKeyZHXHPEMSGWDXAG-UHFFFAOYSA-N
XLogP5.69
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide (CID 70675511) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NC2CCC(CCN3CCC(c4coc5ccccc45)CC3)CC2)cn1.
What is the InChIKey of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide?
The InChIKey is ZHXHPEMSGWDXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-20-6-9-23(18-29-20)28(32)30-24-10-7-21(8-11-24)12-15-31-16-13-22(14-17-31)26-19-33-27-5-3-2-4-25(26)27/h2-6,9,18-19,21-22,24H,7-8,10-17H2,1H3,(H,30,32).
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 70675511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).