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

C31H35N3O2 — CID 70675062

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccnc2ccccc12
InChIInChI=1S/C31H35N3O2/c35-31(27-13-17-32-29-7-3-1-5-25(27)29)33-24-11-9-22(10-12-24)14-18-34-19-15-23(16-20-34)28-21-36-30-8-4-2-6-26(28)30/h1-8,13,17,21-24H,9-12,14-16,18-20H2,(H,33,35)
InChIKeyGAXMVVSYOXLLNF-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.54
Rot. Bonds6

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

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide (PubChem CID 70675062) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide
PubChem CID70675062
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccnc2ccccc12
InChIInChI=1S/C31H35N3O2/c35-31(27-13-17-32-29-7-3-1-5-25(27)29)33-24-11-9-22(10-12-24)14-18-34-19-15-23(16-20-34)28-21-36-30-8-4-2-6-26(28)30/h1-8,13,17,21-24H,9-12,14-16,18-20H2,(H,33,35)
InChIKeyGAXMVVSYOXLLNF-UHFFFAOYSA-N
XLogP6.54
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.54
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]quinoline-4-carboxamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide (CID 70675062) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide is O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccnc2ccccc12.
What is the InChIKey of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide?
The InChIKey is GAXMVVSYOXLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c35-31(27-13-17-32-29-7-3-1-5-25(27)29)33-24-11-9-22(10-12-24)14-18-34-19-15-23(16-20-34)28-21-36-30-8-4-2-6-26(28)30/h1-8,13,17,21-24H,9-12,14-16,18-20H2,(H,33,35).
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 6.54, 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]quinoline-4-carboxamide is sourced from PubChem (CID 70675062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).