N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C25H27N3O3 — CID 54306935

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NCC1CCCCN1CC1COc2ccccc2O1)c1cccc2cccnc12
InChIInChI=1S/C25H27N3O3/c29-25(21-10-5-7-18-8-6-13-26-24(18)21)27-15-19-9-3-4-14-28(19)16-20-17-30-22-11-1-2-12-23(22)31-20/h1-2,5-8,10-13,19-20H,3-4,9,14-17H2,(H,27,29)
InChIKeySIEQDUCOJWOWFI-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.66
Rot. Bonds5

About N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 54306935) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID54306935
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NCC1CCCCN1CC1COc2ccccc2O1)c1cccc2cccnc12
InChIInChI=1S/C25H27N3O3/c29-25(21-10-5-7-18-8-6-13-26-24(18)21)27-15-19-9-3-4-14-28(19)16-20-17-30-22-11-1-2-12-23(22)31-20/h1-2,5-8,10-13,19-20H,3-4,9,14-17H2,(H,27,29)
InChIKeySIEQDUCOJWOWFI-UHFFFAOYSA-N
XLogP3.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 54306935) is N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is O=C(NCC1CCCCN1CC1COc2ccccc2O1)c1cccc2cccnc12.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is SIEQDUCOJWOWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25(21-10-5-7-18-8-6-13-26-24(18)21)27-15-19-9-3-4-14-28(19)16-20-17-30-22-11-1-2-12-23(22)31-20/h1-2,5-8,10-13,19-20H,3-4,9,14-17H2,(H,27,29).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 54306935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).