4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile

C29H27N5O2 — CID 162464899

IUPAC4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
SMILESCC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C29H27N5O2/c1-20(35)33-12-14-34(15-13-33)29(36)25-6-5-23-16-21(2-4-24(23)18-25)8-10-31-28-9-11-32-27-7-3-22(19-30)17-26(27)28/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,31,32)
InChIKeyRZPBTCAZCIFOKZ-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.22
Rot. Bonds5

About 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile

4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile (PubChem CID 162464899) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
PubChem CID162464899
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
SMILESCC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C29H27N5O2/c1-20(35)33-12-14-34(15-13-33)29(36)25-6-5-23-16-21(2-4-24(23)18-25)8-10-31-28-9-11-32-27-7-3-22(19-30)17-26(27)28/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,31,32)
InChIKeyRZPBTCAZCIFOKZ-UHFFFAOYSA-N
XLogP4.22
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The IUPAC name of 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile (CID 162464899) is 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The canonical SMILES for 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile is CC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1.
What is the InChIKey of 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The InChIKey is RZPBTCAZCIFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-20(35)33-12-14-34(15-13-33)29(36)25-6-5-23-16-21(2-4-24(23)18-25)8-10-31-28-9-11-32-27-7-3-22(19-30)17-26(27)28/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,31,32).
What are the key properties of 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile has a molecular weight of 477.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-acetylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile is sourced from PubChem (CID 162464899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).