N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide

C32H32N4O3 — CID 51361388

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C32H32N4O3/c37-32(34-25-12-13-29-30(23-25)39-22-21-38-29)31(27-14-15-33-28-11-5-4-10-26(27)28)36-19-17-35(18-20-36)16-6-9-24-7-2-1-3-8-24/h1-15,23,31H,16-22H2,(H,34,37)/b9-6+
InChIKeyPGNPUZWKFFJEBB-RMKNXTFCSA-N
MW520.63 g/mol
LogP5.02
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide (PubChem CID 51361388) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide
PubChem CID51361388
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C32H32N4O3/c37-32(34-25-12-13-29-30(23-25)39-22-21-38-29)31(27-14-15-33-28-11-5-4-10-26(27)28)36-19-17-35(18-20-36)16-6-9-24-7-2-1-3-8-24/h1-15,23,31H,16-22H2,(H,34,37)/b9-6+
InChIKeyPGNPUZWKFFJEBB-RMKNXTFCSA-N
XLogP5.02
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide (CID 51361388) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide is O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide?
The InChIKey is PGNPUZWKFFJEBB-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H32N4O3/c37-32(34-25-12-13-29-30(23-25)39-22-21-38-29)31(27-14-15-33-28-11-5-4-10-26(27)28)36-19-17-35(18-20-36)16-6-9-24-7-2-1-3-8-24/h1-15,23,31H,16-22H2,(H,34,37)/b9-6+.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide has a molecular weight of 520.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-quinolin-4-ylacetamide is sourced from PubChem (CID 51361388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).