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

C31H37N3O2 — CID 57386456

IUPACN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2ncccc2c1
InChIInChI=1S/C31H37N3O2/c35-31(25-8-11-29-24(21-25)3-2-16-32-29)33-26-9-6-22(7-10-26)12-17-34-18-13-23(14-19-34)27-4-1-5-30-28(27)15-20-36-30/h1-5,8,11,16,21-23,26H,6-7,9-10,12-15,17-20H2,(H,33,35)
InChIKeyYWYZRJMGANXTJK-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.73
Rot. Bonds6

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

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide (PubChem CID 57386456) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide
PubChem CID57386456
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2ncccc2c1
InChIInChI=1S/C31H37N3O2/c35-31(25-8-11-29-24(21-25)3-2-16-32-29)33-26-9-6-22(7-10-26)12-17-34-18-13-23(14-19-34)27-4-1-5-30-28(27)15-20-36-30/h1-5,8,11,16,21-23,26H,6-7,9-10,12-15,17-20H2,(H,33,35)
InChIKeyYWYZRJMGANXTJK-UHFFFAOYSA-N
XLogP5.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.73
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-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide?
The IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide (CID 57386456) is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide is O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc2ncccc2c1.
What is the InChIKey of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide?
The InChIKey is YWYZRJMGANXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c35-31(25-8-11-29-24(21-25)3-2-16-32-29)33-26-9-6-22(7-10-26)12-17-34-18-13-23(14-19-34)27-4-1-5-30-28(27)15-20-36-30/h1-5,8,11,16,21-23,26H,6-7,9-10,12-15,17-20H2,(H,33,35).
What are the key properties of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide?
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide has a molecular weight of 483.66 g/mol, XLogP of 5.73, 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-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-6-carboxamide is sourced from PubChem (CID 57386456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).