N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C33H33N3O4 — CID 3213542

IUPACN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H33N3O4/c37-32(35-27-11-5-2-6-12-27)31(25-13-15-28-24(20-25)10-7-17-34-28)36(22-23-8-3-1-4-9-23)33(38)26-14-16-29-30(21-26)40-19-18-39-29/h1,3-4,7-10,13-17,20-21,27,31H,2,5-6,11-12,18-19,22H2,(H,35,37)
InChIKeyFXSNLGFNZYTOTD-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.84
Rot. Bonds7

About N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3213542) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3213542
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC NameN-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H33N3O4/c37-32(35-27-11-5-2-6-12-27)31(25-13-15-28-24(20-25)10-7-17-34-28)36(22-23-8-3-1-4-9-23)33(38)26-14-16-29-30(21-26)40-19-18-39-29/h1,3-4,7-10,13-17,20-21,27,31H,2,5-6,11-12,18-19,22H2,(H,35,37)
InChIKeyFXSNLGFNZYTOTD-UHFFFAOYSA-N
XLogP5.84
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3213542) is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FXSNLGFNZYTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c37-32(35-27-11-5-2-6-12-27)31(25-13-15-28-24(20-25)10-7-17-34-28)36(22-23-8-3-1-4-9-23)33(38)26-14-16-29-30(21-26)40-19-18-39-29/h1,3-4,7-10,13-17,20-21,27,31H,2,5-6,11-12,18-19,22H2,(H,35,37).
What are the key properties of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3213542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).