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

C31H37N3O2 — CID 67972282

IUPACN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12
InChIInChI=1S/C31H37N3O2/c35-31(28-12-17-32-29-6-2-1-4-26(28)29)33-24-10-8-22(9-11-24)13-18-34-19-14-23(15-20-34)25-5-3-7-30-27(25)16-21-36-30/h1-7,12,17,22-24H,8-11,13-16,18-21H2,(H,33,35)
InChIKeyNHOFKPNSQTXBJO-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-4-carboxamide

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide (PubChem CID 67972282) 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-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide
PubChem CID67972282
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-4-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12
InChIInChI=1S/C31H37N3O2/c35-31(28-12-17-32-29-6-2-1-4-26(28)29)33-24-10-8-22(9-11-24)13-18-34-19-14-23(15-20-34)25-5-3-7-30-27(25)16-21-36-30/h1-7,12,17,22-24H,8-11,13-16,18-21H2,(H,33,35)
InChIKeyNHOFKPNSQTXBJO-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-4-carboxamide?
The IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide (CID 67972282) is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide is O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12.
What is the InChIKey of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-carboxamide?
The InChIKey is NHOFKPNSQTXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c35-31(28-12-17-32-29-6-2-1-4-26(28)29)33-24-10-8-22(9-11-24)13-18-34-19-14-23(15-20-34)25-5-3-7-30-27(25)16-21-36-30/h1-7,12,17,22-24H,8-11,13-16,18-21H2,(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-4-carboxamide?
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]quinoline-4-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-4-carboxamide is sourced from PubChem (CID 67972282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).